FAIRMol

Z56821211

ID 87

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (60)
2D structure

SMILES: Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21

Formula: C17H16N4O3S | MW: 356.4070000000001

LogP: 2.226900000000001 | TPSA: 99.74000000000002

HBA/HBD: 6/3 | RotB: 5

InChIKey: YTUONBJKSAPACR-GIJQJNRQSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.907820-
DOCK_BASE_INTER_RANK-1.023750-
DOCK_BASE_INTER_RANK-0.830943-
DOCK_BASE_INTER_RANK-1.205660-
DOCK_BASE_INTER_RANK-0.744972-
DOCK_BASE_INTER_RANK-0.698745-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.692904-
DOCK_FINAL_RANK3.264648-
DOCK_FINAL_RANK0.751195-
DOCK_FINAL_RANK3.019221-
DOCK_FINAL_RANK5.579266-
DOCK_FINAL_RANK3.951478-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.666946-
DOCK_MAX_CLASH_OVERLAP0.644159-
DOCK_MAX_CLASH_OVERLAP0.634055-
DOCK_MAX_CLASH_OVERLAP0.652875-
DOCK_MAX_CLASH_OVERLAP0.634115-
DOCK_MAX_CLASH_OVERLAP0.634020-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.298828-
DOCK_PRE_RANK2.478334-
DOCK_PRE_RANK0.459707-
DOCK_PRE_RANK1.512370-
DOCK_PRE_RANK4.735290-
DOCK_PRE_RANK2.869745-
DOCK_PRIMARY_POSE_ID3158-
DOCK_PRIMARY_POSE_ID6424-
DOCK_PRIMARY_POSE_ID8407-
DOCK_PRIMARY_POSE_ID12611-
DOCK_PRIMARY_POSE_ID30642-
DOCK_PRIMARY_POSE_ID44581-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCORE-20.553400-
DOCK_SCORE-22.488800-
DOCK_SCORE-21.141200-
DOCK_SCORE-27.997200-
DOCK_SCORE-15.628000-
DOCK_SCORE-16.132700-
DOCK_SCORE_INTER-22.695500-
DOCK_SCORE_INTER-25.593800-
DOCK_SCORE_INTER-20.773600-
DOCK_SCORE_INTER-30.141500-
DOCK_SCORE_INTER-18.624300-
DOCK_SCORE_INTER-17.468600-
DOCK_SCORE_INTER_KCAL-5.420729-
DOCK_SCORE_INTER_KCAL-6.112977-
DOCK_SCORE_INTER_KCAL-4.961691-
DOCK_SCORE_INTER_KCAL-7.199177-
DOCK_SCORE_INTER_KCAL-4.448340-
DOCK_SCORE_INTER_KCAL-4.172305-
DOCK_SCORE_INTER_NORM-0.907820-
DOCK_SCORE_INTER_NORM-1.023750-
DOCK_SCORE_INTER_NORM-0.830943-
DOCK_SCORE_INTER_NORM-1.205660-
DOCK_SCORE_INTER_NORM-0.744972-
DOCK_SCORE_INTER_NORM-0.698745-
DOCK_SCORE_INTRA2.142040-
DOCK_SCORE_INTRA3.105030-
DOCK_SCORE_INTRA-0.367572-
DOCK_SCORE_INTRA2.144250-
DOCK_SCORE_INTRA2.996280-
DOCK_SCORE_INTRA1.335870-
DOCK_SCORE_INTRA_KCAL0.511618-
DOCK_SCORE_INTRA_KCAL0.741624-
DOCK_SCORE_INTRA_KCAL-0.087793-
DOCK_SCORE_INTRA_KCAL0.512146-
DOCK_SCORE_INTRA_KCAL0.715649-
DOCK_SCORE_INTRA_KCAL0.319067-
DOCK_SCORE_INTRA_NORM0.085682-
DOCK_SCORE_INTRA_NORM0.124201-
DOCK_SCORE_INTRA_NORM-0.014703-
DOCK_SCORE_INTRA_NORM0.085770-
DOCK_SCORE_INTRA_NORM0.119851-
DOCK_SCORE_INTRA_NORM0.053435-
DOCK_SCORE_KCAL-4.909097-
DOCK_SCORE_KCAL-5.371360-
DOCK_SCORE_KCAL-5.049491-
DOCK_SCORE_KCAL-6.687019-
DOCK_SCORE_KCAL-3.732685-
DOCK_SCORE_KCAL-3.853231-
DOCK_SCORE_NORM-0.822138-
DOCK_SCORE_NORM-0.899552-
DOCK_SCORE_NORM-0.845646-
DOCK_SCORE_NORM-1.119890-
DOCK_SCORE_NORM-0.625120-
DOCK_SCORE_NORM-0.645310-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_STRAIN_DELTA18.567940-
DOCK_STRAIN_DELTA25.105232-
DOCK_STRAIN_DELTA16.858146-
DOCK_STRAIN_DELTA37.114188-
DOCK_STRAIN_DELTA26.066270-
DOCK_STRAIN_DELTA30.028871-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS356.094311372Da
FORMULAC17H16N4O3S-
HBA6-
HBD3-
LOGP2.226900000000001-
MOL_WEIGHT356.4070000000001g/mol
QED_SCORE0.2817036490032767-
ROTATABLE_BONDS5-
TPSA99.74000000000002A^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
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 0.7511953461894539 -21.1412 9 0.47 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 12
native pose available
 3.0192214470642513 -27.9972 13 0.68 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 12
native pose available
 3.2646483332013085 -22.4888 14 0.70 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 3.6929044067773877 -20.5534 16 0.76 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 12
native pose available
 3.9514777437144395 -16.1327 9 0.69 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 12
native pose available
 5.579266326122122 -15.628 9 0.60 - Best pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
1820 0.7511953461894539 -0.830943 -21.1412 0 10 9 0.47 0.00 0.00 0.00 - no geometry warning; 6 clashes; moderate strain Δ 16.9 Open pose
1818 1.666788540137999 -0.945052 -23.1313 0 12 11 0.58 0.00 0.00 0.00 - no geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 19.3 Open pose
1819 3.1423848433277968 -0.858475 -19.6016 3 11 11 0.58 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 35.9 Open pose
1816 7.423383088475523 -1.02585 -20.7811 11 12 10 0.53 0.33 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.4 Open pose
1821 7.440988718930421 -0.967248 -20.0867 3 10 9 0.47 0.33 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
1817 8.082238927878484 -0.946519 -19.1215 5 12 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.5 Open pose
T07 — T07 12 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
2173 3.0192214470642513 -1.20566 -27.9972 7 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 37.1 Open pose
2179 3.793364014770793 -1.14914 -28.604 9 14 14 0.74 0.67 0.60 0.60 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 35.5 Open pose
2182 4.4830487699368025 -1.09277 -30.149 6 13 12 0.63 0.50 0.40 0.40 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.3 Open pose
2180 4.987076143853938 -1.1002 -27.2609 6 13 11 0.58 0.50 0.40 0.40 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 27.0 Open pose
2171 6.156338150923032 -1.25773 -31.0132 7 17 12 0.63 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 20.8 Open pose
2175 6.262684137067039 -1.18612 -27.6868 5 20 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 17.9 Open pose
2181 6.881371045071027 -1.04339 -22.6543 3 20 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.3 Open pose
2178 7.756004605568942 -1.14001 -31.6167 4 16 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
2174 8.544637681558747 -1.26218 -31.1721 9 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
2177 10.241465085724002 -1.14045 -27.9216 5 19 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 22.4 Open pose
2176 12.470239151776267 -1.19331 -33.3796 9 15 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 5 protein clashes; high strain Δ 30.3 Open pose
2172 14.555653205882988 -1.32744 -32.2148 8 18 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 33.0 Open pose
T03 — T03 12 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
3106 3.2646483332013085 -1.02375 -22.4888 4 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 25.1 Open pose
3108 3.5979366150491665 -0.89716 -18.7237 3 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 29.2 Open pose
3114 4.834341563032073 -1.08162 -26.4832 3 16 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.3 Open pose
3111 5.886380496849582 -0.958436 -24.9283 4 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.2 Open pose
3110 6.9570050477327925 -0.900804 -20.0008 3 14 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 28.0 Open pose
3117 7.757811397598841 -1.01301 -26.569 6 15 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.8 Open pose
3116 7.99237122924546 -0.824327 -17.9058 2 10 9 0.45 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
3107 8.106505595716515 -1.04742 -21.8401 5 11 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 21.5 Open pose
3115 8.651249161197185 -0.891756 -21.7568 4 10 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 23.5 Open pose
3113 8.738332589773266 -0.938069 -22.5647 4 13 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
3109 9.409878408655759 -1.01639 -22.4717 4 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 37.2 Open pose
3112 10.148470285473287 -0.906307 -18.0788 6 12 10 0.50 0.29 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
T02 — T02 6 poses · report dockmulti_91311c650f2e_T02
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
3158 3.6929044067773877 -0.90782 -20.5534 2 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 18.6 Open pose
3156 4.538772538059726 -0.855647 -18.4003 5 16 16 0.76 0.20 0.20 0.20 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 32.6 Open pose
3157 4.231983149739152 -0.832621 -18.1756 3 14 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.6 Open pose
3155 4.3575145489344305 -0.93818 -19.4464 4 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 23.4 Open pose
3154 8.226718824126067 -1.02364 -24.9584 5 15 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 29.8 Open pose
3159 9.297292039444532 -0.936698 -18.2575 2 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 33.6 Open pose
T18 — T18 12 poses · report dockmulti_91311c650f2e_T18
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
2494 3.9514777437144395 -0.698745 -16.1327 7 15 9 0.69 - - - - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 30.0 Open pose
2503 4.7098719044600665 -0.759471 -19.9686 7 13 8 0.62 - - - - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 29.6 Open pose
2493 5.763588396937588 -0.833997 -13.9538 3 14 9 0.69 - - - - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 32.2 Open pose
2496 5.026637469875553 -0.828992 -17.9788 5 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.4 Open pose
2495 5.3697494962665 -0.803138 -18.4645 6 15 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.8 Open pose
2500 5.3814923841616125 -0.60491 -14.8751 3 13 7 0.54 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.7 Open pose
2498 5.752567440144697 -0.787473 -18.9133 5 12 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 25.0 Open pose
2492 5.8892355104091685 -0.819477 -17.4749 7 13 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.5 Open pose
2502 6.12742214402714 -0.666521 -14.8807 3 16 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.1 Open pose
2499 6.245654773286528 -0.660525 -12.5407 1 14 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 36.0 Open pose
2501 7.2937202688711995 -0.740327 -20.2063 6 17 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.8 Open pose
2497 9.375338900703378 -0.7466 -17.1974 4 13 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.6 Open pose
T14 — T14 12 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
2621 5.579266326122122 -0.744972 -15.628 8 13 9 0.60 0.17 0.40 0.40 - no geometry warning; 6 clashes; 13 protein contact clashes; high strain Δ 26.1 Open pose
2625 6.385446411794592 -0.820701 -19.581 5 12 9 0.60 0.00 0.20 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.1 Open pose
2616 7.072487379506372 -0.938846 -18.6257 8 15 10 0.67 0.33 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 25.4 Open pose
2620 7.170220675957565 -0.786063 -19.5432 5 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
2617 7.239854267281768 -0.87791 -18.5597 8 13 8 0.53 0.00 0.00 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 40.4 Open pose
2618 7.544894579665741 -0.887379 -22.2702 8 11 6 0.40 0.00 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 24.9 Open pose
2622 8.01206178905036 -0.846431 -22.5329 8 11 7 0.47 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
2624 8.212487753881522 -0.872558 -23.9391 9 12 6 0.40 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.0 Open pose
2623 8.486590067700746 -0.671427 -18.6802 8 10 6 0.40 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.4 Open pose
2615 8.840904048608635 -1.1213 -27.725 10 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.1 Open pose
2626 9.146134255405473 -0.617349 -15.85 9 8 5 0.33 0.00 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
2619 10.213297096063853 -0.869334 -17.8218 6 15 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 38.8 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

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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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
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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