FAIRMol

Z56911531

ID 472

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (128)
2D structure

SMILES: C/[NH+]=c1/scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C15H14N3O3S2+ | MW: 348.42900000000014

LogP: 0.8881999999999997 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 3

InChIKey: LBXQSZJEANWEQV-NQLABUHLSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiophene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.018100-
DOCK_BASE_INTER_RANK-1.158080-
DOCK_BASE_INTER_RANK-1.049370-
DOCK_BASE_INTER_RANK-1.194750-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.886557-
DOCK_FINAL_RANK2.003639-
DOCK_FINAL_RANK3.671063-
DOCK_FINAL_RANK2.677313-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:THR3741-
DOCK_IFP::C:TYR2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612981-
DOCK_MAX_CLASH_OVERLAP0.600281-
DOCK_MAX_CLASH_OVERLAP0.609849-
DOCK_MAX_CLASH_OVERLAP0.609892-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.036382-
DOCK_PRE_RANK1.218343-
DOCK_PRE_RANK2.412458-
DOCK_PRE_RANK1.932785-
DOCK_PRIMARY_POSE_ID5983-
DOCK_PRIMARY_POSE_ID27113-
DOCK_PRIMARY_POSE_ID29902-
DOCK_PRIMARY_POSE_ID46007-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ARG228;C:GLY196;C:GLY197;C:GLY229;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:THR374;C:TYR221-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-18.036500-
DOCK_SCORE-24.915400-
DOCK_SCORE-20.823900-
DOCK_SCORE-27.364600-
DOCK_SCORE_INTER-23.416300-
DOCK_SCORE_INTER-26.635900-
DOCK_SCORE_INTER-24.135500-
DOCK_SCORE_INTER-27.479200-
DOCK_SCORE_INTER_KCAL-5.592890-
DOCK_SCORE_INTER_KCAL-6.361878-
DOCK_SCORE_INTER_KCAL-5.764668-
DOCK_SCORE_INTER_KCAL-6.563297-
DOCK_SCORE_INTER_NORM-1.018100-
DOCK_SCORE_INTER_NORM-1.158080-
DOCK_SCORE_INTER_NORM-1.049370-
DOCK_SCORE_INTER_NORM-1.194750-
DOCK_SCORE_INTRA5.379810-
DOCK_SCORE_INTRA1.720500-
DOCK_SCORE_INTRA3.311550-
DOCK_SCORE_INTRA0.114552-
DOCK_SCORE_INTRA_KCAL1.284946-
DOCK_SCORE_INTRA_KCAL0.410935-
DOCK_SCORE_INTRA_KCAL0.790950-
DOCK_SCORE_INTRA_KCAL0.027360-
DOCK_SCORE_INTRA_NORM0.233905-
DOCK_SCORE_INTRA_NORM0.074804-
DOCK_SCORE_INTRA_NORM0.143981-
DOCK_SCORE_INTRA_NORM0.004981-
DOCK_SCORE_KCAL-4.307946-
DOCK_SCORE_KCAL-5.950944-
DOCK_SCORE_KCAL-4.973705-
DOCK_SCORE_KCAL-6.535925-
DOCK_SCORE_NORM-0.784197-
DOCK_SCORE_NORM-1.083280-
DOCK_SCORE_NORM-0.905388-
DOCK_SCORE_NORM-1.189770-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_FORMULAC15H14N3O3S2+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_LOGP0.888200-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_MW348.429000-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA26.169575-
DOCK_STRAIN_DELTA25.088275-
DOCK_STRAIN_DELTA32.976756-
DOCK_STRAIN_DELTA24.408796-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS348.04710972808994Da
FORMULAC15H14N3O3S2+-
HBA6-
HBD4-
LOGP0.8881999999999997-
MOL_WEIGHT348.42900000000014g/mol
QED_SCORE0.41836598353056265-
ROTATABLE_BONDS3-
TPSA91.95A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T13 T13 dockmulti_91311c650f2e_T13 32
native pose available
 2.0036394445380306 -24.9154 14 0.74 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 32
native pose available
 2.677312595255807 -27.3646 8 0.30 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 32
native pose available
 2.8865567453964025 -18.0365 13 0.65 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 32
native pose available
 3.6710628855185403 -20.8239 8 0.53 - Best pose
T13 — T13 32 poses · report dockmulti_91311c650f2e_T13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1664 2.0036394445380306 -1.15808 -24.9154 7 17 14 0.74 0.22 0.29 0.43 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 25.1 Open pose
1646 2.4517052460249262 -0.843196 -23.6642 6 16 11 0.58 0.00 0.00 0.14 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 23.7 Open pose
1670 2.5790307701654687 -0.92064 -24.8589 9 15 10 0.53 0.00 0.00 0.00 - no geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 23.2 Open pose
1649 3.6493291443226967 -0.88316 -21.6082 10 13 11 0.58 0.33 0.43 0.43 - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 30.6 Open pose
1654 3.841769882161217 -0.894815 -24.4786 10 14 12 0.63 0.33 0.43 0.43 - no geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 23.0 Open pose
1641 3.857783009713545 -0.841703 -22.9215 10 14 12 0.63 0.33 0.43 0.43 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 26.6 Open pose
1669 3.8663937899777774 -0.862911 -20.6731 6 12 10 0.53 0.22 0.43 0.43 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 28.1 Open pose
1666 4.070511346139588 -1.01176 -27.6916 6 14 13 0.68 0.33 0.43 0.57 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 33.5 Open pose
1640 4.661645860200344 -1.19289 -21.8634 9 19 16 0.84 0.44 0.43 0.71 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 39.6 Open pose
1644 4.686203300091926 -1.17672 -25.8283 8 16 15 0.79 0.56 0.43 0.71 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.5 Open pose
1643 5.3563418965949 -1.28492 -28.322 8 17 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1647 5.419838848172868 -1.092 -21.0392 7 17 15 0.79 0.44 0.29 0.43 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.9 Open pose
1663 5.669767470506789 -1.16046 -23.6826 8 15 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 36.3 Open pose
1648 5.754304353963105 -1.24316 -23.7392 6 19 16 0.84 0.44 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.8 Open pose
1667 5.828487419482125 -1.10732 -24.7053 10 17 14 0.74 0.44 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 21.8 Open pose
1662 6.088295699961167 -1.04434 -28.2457 7 14 13 0.68 0.44 0.57 0.71 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 27.7 Open pose
1659 6.111204998509691 -1.12878 -28.3402 8 16 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 21.7 Open pose
1658 6.865328676217004 -0.969468 -24.0126 9 14 12 0.63 0.33 0.43 0.43 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 31.3 Open pose
1655 6.931372484735049 -1.21155 -27.1974 7 18 15 0.79 0.44 0.43 0.71 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.2 Open pose
1661 6.937733748980174 -0.951271 -21.585 9 15 12 0.63 0.33 0.57 0.57 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 27.4 Open pose
1656 7.0972847033653155 -1.16375 -18.932 6 19 15 0.79 0.33 0.29 0.57 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.3 Open pose
1653 7.347576728827588 -0.832784 -14.5491 6 13 11 0.58 0.33 0.29 0.57 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
1639 7.641467117669837 -1.28704 -29.4642 8 15 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 44.7 Open pose
1652 7.781700441655053 -1.11376 -22.1214 7 15 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 36.1 Open pose
1665 54.510581545452986 -1.02398 -24.0739 8 15 14 0.74 0.33 0.43 0.57 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1657 55.788614226498396 -0.881286 -17.4527 7 15 15 0.79 0.33 0.43 0.57 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1660 56.07817487811586 -1.06335 -24.6291 9 14 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1650 56.28850879795868 -0.909731 -20.4969 9 15 13 0.68 0.56 0.57 0.86 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1642 56.66554591665248 -1.06351 -25.0439 8 15 13 0.68 0.44 0.43 0.71 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1645 57.383806280530834 -1.05251 -22.5247 7 12 12 0.63 0.33 0.43 0.57 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1668 58.55831754343881 -1.16835 -22.3372 9 16 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1651 59.02428000539127 -1.2283 -23.8091 8 17 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 4 clashes; 4 protein clashes Open pose
T19 — T19 32 poses · report dockmulti_91311c650f2e_T19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1274 2.677312595255807 -1.19475 -27.3646 8 12 8 0.30 0.00 0.20 0.25 - no geometry warning; 3 clashes; 7 protein contact clashes; high strain Δ 24.4 Open pose
1294 3.861647613579441 -1.18517 -27.7219 4 16 7 0.26 0.08 0.20 0.25 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 35.0 Open pose
1271 4.675867421852265 -1.35983 -32.7443 8 19 6 0.22 0.08 0.20 0.25 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 26.2 Open pose
1295 4.794617101589955 -1.30881 -29.7381 9 19 6 0.22 0.08 0.20 0.25 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 34.0 Open pose
1287 5.4112451961541685 -1.43837 -31.2265 10 18 6 0.22 0.08 0.20 0.25 - no geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 34.4 Open pose
1288 6.058916997744422 -1.0997 -25.8285 9 19 7 0.26 0.08 0.20 0.25 - no geometry warning; 8 clashes; 14 protein contact clashes; high strain Δ 28.1 Open pose
1279 6.119766456352393 -1.30366 -30.0006 8 19 6 0.22 0.00 0.00 0.00 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 51.8 Open pose
1270 4.286375934598222 -1.25583 -26.743 5 18 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.6 Open pose
1284 4.395321215357948 -0.939478 -22.3978 7 10 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.9 Open pose
1273 4.911927001422391 -1.2178 -24.1743 5 17 7 0.26 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 26.6 Open pose
1286 5.546060559084917 -1.21235 -26.9383 6 19 8 0.30 0.17 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 29.3 Open pose
1291 6.149971827131491 -1.43516 -34.4087 9 18 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.0 Open pose
1282 6.258092919188114 -1.22549 -26.1527 9 19 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.5 Open pose
1283 6.353840008586844 -1.24912 -26.2641 10 18 6 0.22 0.17 0.60 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.5 Open pose
1290 6.750625227065364 -1.28395 -27.5376 7 17 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
1267 7.24577005514249 -1.44617 -32.5652 8 19 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 54.4 Open pose
1278 7.2614977650152355 -1.23065 -23.7453 7 17 8 0.30 0.25 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 31.9 Open pose
1266 7.480233105813598 -1.27998 -25.766 5 17 7 0.26 0.17 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 44.4 Open pose
1275 7.713760322624972 -1.18796 -29.8893 11 16 7 0.26 0.08 0.40 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 31.4 Open pose
1280 7.735668110909788 -0.945586 -24.584 8 12 11 0.41 0.17 0.60 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.6 Open pose
1268 8.089753325609232 -1.05857 -25.7203 8 9 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 36.7 Open pose
1292 8.260886670393795 -1.06401 -23.7326 7 20 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 39.8 Open pose
1296 8.526052315566226 -1.04754 -21.0324 7 19 7 0.26 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 35.1 Open pose
1269 9.726962457512965 -1.34511 -22.554 5 18 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 44.8 Open pose
1281 55.38884784553741 -1.2866 -26.6096 8 19 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
1285 56.974600897001615 -1.33359 -27.7288 6 18 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1265 57.46409993718715 -1.40036 -28.8465 4 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1276 57.54456773834331 -1.07092 -29.1331 8 11 8 0.30 0.00 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1272 58.13085628750952 -1.37472 -28.4213 10 15 5 0.19 0.08 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1293 58.27353966123226 -1.48517 -28.5808 6 18 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
1277 58.66319862491209 -1.48722 -30.9174 5 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
1289 58.85552518406297 -1.37513 -30.1521 4 18 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
T03 — T03 32 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2665 2.8865567453964025 -1.0181 -18.0365 4 16 13 0.65 0.14 0.20 0.20 - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 26.2 Open pose
2691 3.4691161732767055 -0.861602 -25.3364 5 12 9 0.45 0.14 0.20 0.20 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 25.5 Open pose
2666 3.5485524237792694 -1.08269 -28.9391 5 13 10 0.50 0.14 0.20 0.20 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 23.8 Open pose
2673 3.8656150004315544 -1.0936 -22.5323 4 13 10 0.50 0.14 0.20 0.20 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 30.3 Open pose
2670 3.873070236674073 -1.2121 -29.3451 5 13 10 0.50 0.14 0.20 0.20 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 31.3 Open pose
2689 3.8919891268599898 -1.00119 -22.3205 4 16 13 0.65 0.14 0.20 0.20 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 35.6 Open pose
2667 3.9600820497776894 -1.01764 -23.268 4 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 31.9 Open pose
2693 4.233466861440659 -1.09733 -26.047 6 18 15 0.75 0.43 0.60 0.60 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 26.9 Open pose
2674 4.370587621344139 -0.902865 -22.5157 3 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 38.0 Open pose
2686 4.3879664014634665 -1.17473 -29.5457 6 13 10 0.50 0.14 0.20 0.20 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 26.4 Open pose
2695 4.571631414532295 -0.832552 -18.7541 1 14 13 0.65 0.00 0.00 0.00 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 35.1 Open pose
2680 3.241396545574331 -1.07224 -25.2239 4 16 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 23.3 Open pose
2685 4.811593602361907 -1.04711 -18.7596 4 16 13 0.65 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.3 Open pose
2672 4.833643829594013 -1.10997 -26.1761 4 16 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 31.2 Open pose
2694 5.28092357003271 -1.13598 -27.7085 5 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 26.7 Open pose
2682 5.767503677412259 -0.947118 -19.1917 5 16 13 0.65 0.14 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 36.3 Open pose
2676 5.827630634304007 -1.12374 -25.628 11 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 44.3 Open pose
2683 6.046266148916322 -0.934088 -22.4055 3 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
2677 6.061586273956974 -1.08718 -25.1546 7 16 13 0.65 0.14 0.20 0.40 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 26.2 Open pose
2678 6.209626253036427 -1.1225 -26.8234 6 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 44.3 Open pose
2684 6.38624420670212 -1.25295 -30.6033 8 17 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 24.4 Open pose
2688 6.4643498223565015 -1.12635 -26.57 10 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 37.1 Open pose
2671 7.343547988586272 -0.945021 -17.4785 5 11 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
2669 7.347602007361475 -1.03482 -22.3138 9 17 14 0.70 0.14 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
2664 54.28719705741753 -1.16453 -25.0883 9 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2692 54.691204418182785 -1.18612 -27.6801 8 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2679 55.663104997064245 -1.13707 -27.8215 6 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2690 55.76573571984104 -0.842806 -23.9076 5 14 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2687 56.01427014055991 -1.02524 -26.8104 5 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2675 56.53186320596331 -0.902774 -21.0376 4 10 8 0.40 0.14 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 3 protein clashes Open pose
2681 56.82858694515928 -0.983917 -21.3794 8 16 13 0.65 0.14 0.20 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2668 56.938725128809075 -1.10225 -25.0528 6 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T14 — T14 32 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1881 3.6710628855185403 -1.04937 -20.8239 8 11 8 0.53 0.17 0.20 0.40 - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 33.0 Open pose
1897 3.9758495905854976 -0.845623 -19.2251 6 9 8 0.53 0.17 0.40 0.40 - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 36.1 Open pose
1891 4.391549773254736 -0.898488 -22.7447 10 9 4 0.27 0.33 0.60 0.60 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 42.2 Open pose
1895 4.657164745543684 -0.88283 -22.385 9 10 6 0.40 0.00 0.20 0.20 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 32.2 Open pose
1872 4.7116261217825635 -1.11082 -26.9983 9 11 9 0.60 0.33 0.40 0.60 - no geometry warning; 4 clashes; 11 protein contact clashes; high strain Δ 33.3 Open pose
1896 5.045663760447358 -1.01285 -24.2908 9 12 8 0.53 0.33 0.60 0.60 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 41.9 Open pose
1875 5.407247914155205 -0.816317 -17.9906 7 11 5 0.33 0.17 0.20 0.20 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 57.4 Open pose
1902 4.996775720165675 -0.630737 -14.8113 2 9 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.2 Open pose
1883 5.284792107496647 -0.817449 -20.3245 8 12 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.1 Open pose
1894 5.389254239667506 -0.760073 -20.2071 9 13 6 0.40 0.17 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1878 5.40936180975676 -0.880245 -22.1196 6 10 5 0.33 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.2 Open pose
1880 5.534290614366108 -1.21136 -28.7087 9 10 8 0.53 0.33 0.40 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.8 Open pose
1893 5.671645351060349 -0.949598 -23.7098 8 11 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 26.1 Open pose
1879 5.762569296654597 -1.07321 -22.9081 9 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1898 5.7859948824607095 -0.869055 -23.1001 5 10 6 0.40 0.33 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.0 Open pose
1888 6.008747570754046 -1.10968 -24.7038 6 11 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1877 6.131210729448377 -1.16302 -25.2733 6 13 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 34.4 Open pose
1903 6.302540950665059 -1.16059 -25.8322 10 11 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.9 Open pose
1885 6.357324166973006 -0.868131 -16.5851 8 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 49.2 Open pose
1889 6.9591521677864865 -1.16173 -27.5565 7 11 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
1886 7.177121107111271 -1.08049 -24.1065 10 12 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 41.5 Open pose
1887 7.481220194694499 -0.707462 -18.1142 6 8 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.9 Open pose
1901 7.635886638652579 -1.10042 -21.4746 9 10 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 47.9 Open pose
1874 8.047350238077435 -0.975911 -23.4034 8 11 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 53.2 Open pose
1882 55.04741131651146 -0.89169 -23.2336 6 9 5 0.33 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1899 55.23605760396881 -0.840377 -23.0236 7 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1876 55.947249410379804 -1.15895 -22.1949 6 11 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1884 56.351617552468355 -1.10006 -25.256 7 10 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1900 56.47807437540237 -0.990028 -20.8241 10 10 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1892 56.70140997585565 -0.88645 -18.4821 8 11 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1873 56.86212011556889 -1.09485 -21.3202 8 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
1890 57.648728193917634 -0.882703 -20.376 6 12 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
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