FAIRMol

Z56911531

ID 1329

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (96)
2D structure

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

Formula: C15H14N3O3S2+ | MW: 348.42900000000003

LogP: 0.8881999999999999 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 3

InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

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-1.254770-
DOCK_BASE_INTER_RANK-0.906184-
DOCK_BASE_INTER_RANK-0.679057-
DOCK_BASE_INTER_RANK-0.971659-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.479099-
DOCK_FINAL_RANK3.083444-
DOCK_FINAL_RANK2.281723-
DOCK_FINAL_RANK4.017614-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.745031-
DOCK_MAX_CLASH_OVERLAP0.605940-
DOCK_MAX_CLASH_OVERLAP0.609836-
DOCK_MAX_CLASH_OVERLAP0.626648-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.421101-
DOCK_PRE_RANK2.095125-
DOCK_PRE_RANK1.489758-
DOCK_PRE_RANK2.461095-
DOCK_PRIMARY_POSE_ID11822-
DOCK_PRIMARY_POSE_ID34165-
DOCK_PRIMARY_POSE_ID49074-
DOCK_PRIMARY_POSE_ID51953-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
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-25.608700-
DOCK_SCORE-22.585200-
DOCK_SCORE-19.275700-
DOCK_SCORE-27.555100-
DOCK_SCORE_INTER-28.859700-
DOCK_SCORE_INTER-20.842200-
DOCK_SCORE_INTER-15.618300-
DOCK_SCORE_INTER-22.348200-
DOCK_SCORE_INTER_KCAL-6.893024-
DOCK_SCORE_INTER_KCAL-4.978076-
DOCK_SCORE_INTER_KCAL-3.730368-
DOCK_SCORE_INTER_KCAL-5.337778-
DOCK_SCORE_INTER_NORM-1.254770-
DOCK_SCORE_INTER_NORM-0.906184-
DOCK_SCORE_INTER_NORM-0.679057-
DOCK_SCORE_INTER_NORM-0.971659-
DOCK_SCORE_INTRA3.251010-
DOCK_SCORE_INTRA-1.742960-
DOCK_SCORE_INTRA-3.657350-
DOCK_SCORE_INTRA-5.206930-
DOCK_SCORE_INTRA_KCAL0.776491-
DOCK_SCORE_INTRA_KCAL-0.416299-
DOCK_SCORE_INTRA_KCAL-0.873543-
DOCK_SCORE_INTRA_KCAL-1.243654-
DOCK_SCORE_INTRA_NORM0.141348-
DOCK_SCORE_INTRA_NORM-0.075781-
DOCK_SCORE_INTRA_NORM-0.159015-
DOCK_SCORE_INTRA_NORM-0.226388-
DOCK_SCORE_KCAL-6.116536-
DOCK_SCORE_KCAL-5.394385-
DOCK_SCORE_KCAL-4.603924-
DOCK_SCORE_KCAL-6.581425-
DOCK_SCORE_NORM-1.113420-
DOCK_SCORE_NORM-0.981964-
DOCK_SCORE_NORM-0.838072-
DOCK_SCORE_NORM-1.198050-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_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_DELTA29.633304-
DOCK_STRAIN_DELTA28.471967-
DOCK_STRAIN_DELTA25.199420-
DOCK_STRAIN_DELTA37.941982-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT15-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS348.04710972809Da
FORMULAC15H14N3O3S2+-
HBA6-
HBD4-
LOGP0.8881999999999999-
MOL_WEIGHT348.42900000000003g/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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 2.2817232403148027 -19.2757 7 0.88 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 32
native pose available
 2.4790994217928746 -25.6087 14 0.74 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 3.0834435057360547 -22.5852 9 0.69 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 32
native pose available
 4.017614336450142 -27.5551 12 0.86 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_T20
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
2109 2.2817232403148027 -0.679057 -19.2757 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 25.2 Open pose
2116 3.0081850777931063 -0.599928 -16.7876 4 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 28.7 Open pose
2112 3.1955141570010426 -0.573236 -12.7276 4 8 7 0.88 0.00 0.00 0.00 - no geometry warning; 3 clashes; 5 protein contact clashes; high strain Δ 33.7 Open pose
2119 3.4117311415774165 -0.569546 -16.1322 4 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 42.6 Open pose
2120 3.934064561648647 -0.622792 -15.0273 5 11 5 0.62 0.00 0.00 0.00 - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 35.3 Open pose
2118 3.995554465222776 -0.658135 -15.1004 6 8 7 0.88 1.00 1.00 1.00 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 32.6 Open pose
2110 4.368245466563768 -0.613609 -15.8835 6 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 4 clashes; 10 protein contact clashes; high strain Δ 25.7 Open pose
2113 5.094611663606825 -0.692849 -14.8715 3 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 46.8 Open pose
2106 5.181671977122495 -0.88905 -18.2955 6 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 4 clashes; 12 protein contact clashes; high strain Δ 33.3 Open pose
2114 5.877202634541105 -0.803593 -16.3224 6 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 5 clashes; 13 protein contact clashes; high strain Δ 36.1 Open pose
2108 5.19797635369277 -0.615794 -17.1083 7 6 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 47.2 Open pose
2105 5.366856212704486 -0.765928 -17.8553 7 11 4 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 37.1 Open pose
2117 55.51969399681993 -0.754919 -17.2917 9 9 4 0.50 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2115 56.54179439865516 -0.665181 -16.0545 5 8 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
2107 56.73661195276771 -0.621801 -17.4872 5 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
2111 57.462710660153405 -0.56109 -16.6275 5 6 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
T07 — T07 32 poses · report dockmulti_91311c650f2e_T07
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
1384 2.4790994217928746 -1.25477 -25.6087 10 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 29.6 Open pose
1389 3.489728076230429 -1.22788 -23.7259 8 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 31.1 Open pose
1385 3.664719433546682 -1.25953 -24.0102 11 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 31.3 Open pose
1373 3.6670062878039307 -1.32524 -24.0548 10 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 34.2 Open pose
1399 3.6971470365508363 -1.22385 -31.2735 9 14 12 0.63 0.33 0.60 0.60 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 34.2 Open pose
1393 3.9906779186315973 -1.02111 -20.9101 8 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 29.5 Open pose
1400 4.2039261022747585 -1.33055 -22.1618 13 15 13 0.68 0.67 0.60 0.60 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 39.6 Open pose
1377 4.239719646609262 -1.2721 -22.9388 8 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 36.6 Open pose
1381 4.250504728270129 -1.259 -21.4587 10 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 32.4 Open pose
1397 4.4684639282528895 -1.25769 -23.2065 10 15 13 0.68 0.67 0.60 0.60 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 34.4 Open pose
1388 5.0922701385704325 -1.37476 -25.1675 10 14 12 0.63 0.50 0.40 0.40 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 48.3 Open pose
1391 4.664114869365893 -1.2314 -32.8524 7 16 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.0 Open pose
1395 5.096177319074554 -1.29947 -32.8519 8 14 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.6 Open pose
1379 5.521915815724084 -1.39896 -34.5245 8 16 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
1386 5.686116133705395 -1.314 -31.543 7 13 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 44.5 Open pose
1403 6.390644189895468 -1.21181 -28.4889 8 14 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.6 Open pose
1383 6.444852216192885 -1.25351 -31.7246 6 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.8 Open pose
1372 6.489311564518409 -1.28061 -29.3135 7 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.8 Open pose
1382 6.66919791935104 -1.31161 -32.5385 7 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 29.7 Open pose
1376 7.3019115717677625 -1.30982 -17.9547 9 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 52.2 Open pose
1374 7.77223503653453 -1.34885 -33.5406 10 13 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 34.1 Open pose
1402 7.82131201751168 -1.42985 -34.0305 11 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 27.5 Open pose
1394 8.233386799490189 -1.24205 -30.2453 10 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 22.0 Open pose
1396 8.732202156231997 -1.2755 -26.7201 6 15 9 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 25.2 Open pose
1387 54.560128014171255 -1.21231 -30.9496 5 13 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1378 55.20187882979501 -1.44592 -30.2395 6 14 12 0.63 0.50 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1390 55.53025956530544 -1.36664 -32.1924 10 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1380 55.741272368153616 -1.39793 -23.129 14 16 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1392 58.62937376505696 -1.25522 -27.0824 10 13 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
1375 59.099908242275916 -1.30418 -30.1739 3 16 14 0.74 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
1398 61.9935744345689 -1.18069 -28.978 11 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 6 protein clashes Open pose
1401 62.38168301258153 -1.15392 -23.2157 5 13 9 0.47 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
T15 — T15 16 poses · report dockmulti_91311c650f2e_T15
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
3323 3.0834435057360547 -0.906184 -22.5852 8 11 9 0.69 - - - - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 28.5 Open pose
3316 3.72300503004492 -0.902301 -22.4605 7 11 9 0.69 - - - - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 24.9 Open pose
3328 3.756675866591779 -0.836273 -20.0222 7 11 9 0.69 - - - - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 30.5 Open pose
3322 3.9913968977460277 -0.855136 -21.3275 6 10 7 0.54 - - - - no geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 29.4 Open pose
3327 4.146932342261554 -0.823943 -20.0517 8 11 9 0.69 - - - - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 37.6 Open pose
3319 4.734027204020525 -0.942091 -22.5059 9 11 9 0.69 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.4 Open pose
3317 4.893559535666326 -0.820032 -21.8316 4 11 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 24.8 Open pose
3320 5.426867484682479 -0.901688 -20.6603 7 11 9 0.69 - - - - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 27.7 Open pose
3324 5.48858270460473 -0.873917 -18.7532 9 11 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.7 Open pose
3315 6.3011881760692035 -1.03323 -20.7724 6 15 8 0.62 - - - - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 47.6 Open pose
3330 6.3729646161153815 -0.930746 -23.4739 5 10 7 0.54 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.1 Open pose
3325 6.671002579865375 -0.88808 -22.929 3 11 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.0 Open pose
3326 55.585034003335075 -1.00091 -24.4226 4 13 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
3321 55.59056900055058 -0.912881 -22.9746 6 13 9 0.69 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
3318 55.80565761683176 -1.01534 -25.9406 5 12 8 0.62 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
3329 56.49665759520963 -0.920598 -23.4678 7 13 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
T21 — T21 32 poses · report dockmulti_91311c650f2e_T21
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
2097 4.017614336450142 -0.971659 -27.5551 9 15 12 0.86 0.33 0.33 0.38 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 37.9 Open pose
2106 4.2140935958807555 -0.957124 -23.5423 11 15 13 0.93 0.50 0.67 0.75 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 21.3 Open pose
2092 4.526381061160178 -0.864698 -21.8592 8 13 10 0.71 0.25 0.22 0.25 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.0 Open pose
2114 4.689335990422604 -0.97976 -21.6981 9 18 13 0.93 0.33 0.44 0.50 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 27.4 Open pose
2115 4.703718567102414 -0.987191 -19.8979 7 15 14 1.00 0.25 0.22 0.25 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 32.9 Open pose
2103 5.391843343237947 -1.07928 -21.4305 7 16 14 1.00 0.25 0.22 0.25 - no geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 32.1 Open pose
2102 5.587357364473357 -1.00059 -23.1369 8 16 13 0.93 0.42 0.56 0.75 - no geometry warning; 7 clashes; 13 protein contact clashes; high strain Δ 29.5 Open pose
2101 5.698111708307799 -0.955319 -19.1876 9 14 13 0.93 0.50 0.56 0.75 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 33.6 Open pose
2091 5.826567961373929 -1.09338 -24.1343 10 15 13 0.93 0.42 0.56 0.75 - no geometry warning; 7 clashes; 13 protein contact clashes; high strain Δ 33.3 Open pose
2099 6.652527695452777 -0.932214 -22.0833 10 15 13 0.93 0.33 0.44 0.62 - no geometry warning; 6 clashes; 14 protein contact clashes; high strain Δ 45.6 Open pose
2093 4.716820877015008 -0.965312 -22.7483 8 14 11 0.79 0.33 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.5 Open pose
2094 5.092048371122133 -1.11887 -19.2752 11 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2110 5.474317811137535 -1.0787 -26.2047 8 16 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.1 Open pose
2098 5.7040931822828265 -1.1076 -25.194 8 16 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.3 Open pose
2109 5.78732357110473 -0.939823 -24.1535 8 15 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.8 Open pose
2090 6.623552548199285 -1.11374 -18.6588 8 17 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
2105 7.178981615177039 -0.999044 -20.3546 8 17 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 40.0 Open pose
2107 7.8756787369303165 -1.01789 -20.3399 12 16 14 1.00 0.50 0.67 0.62 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
2086 8.233159239020857 -1.1628 -20.1503 10 18 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 42.4 Open pose
2095 8.400478474589676 -0.88741 -21.5237 5 15 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.8 Open pose
2087 8.508800281760102 -1.00178 -21.004 10 17 14 1.00 0.33 0.44 0.62 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 51.5 Open pose
2113 9.342500673624961 -0.880015 -14.2893 9 10 7 0.50 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 47.4 Open pose
2085 11.509261434721678 -1.00948 -13.144 10 17 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 54.4 Open pose
2112 11.963503035092673 -0.991524 -26.1158 11 17 14 1.00 0.50 0.44 0.50 - yes excluded; geometry warning; 3 clashes; 5 protein clashes; high strain Δ 37.1 Open pose
2100 54.359611551879205 -0.934704 -23.6809 7 12 9 0.64 0.25 0.22 0.25 - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
2089 55.40540882047909 -0.892494 -20.0869 7 15 12 0.86 0.25 0.33 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2116 60.52662575739957 -0.870654 -21.8222 9 14 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
2088 62.12806704342215 -0.951496 -24.6835 10 16 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 5 protein clashes Open pose
2111 62.30915048839577 -0.859914 -22.1044 10 17 13 0.93 0.33 0.33 0.50 - yes excluded; geometry warning; 7 clashes; 5 protein clashes Open pose
2108 62.98756790404555 -0.850343 -22.2836 10 16 12 0.86 0.42 0.33 0.38 - yes excluded; geometry warning; 5 clashes; 6 protein clashes Open pose
2096 63.31017956514508 -0.958468 -25.9733 9 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 6 protein clashes Open pose
2104 64.65676214125594 -0.93009 -24.3738 11 14 11 0.79 0.50 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 7 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

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Open receptor–ligand complex
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