FAIRMol

Z31233831

ID 2983

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C

Formula: C16H18N4O2S2 | MW: 362.48000000000013

LogP: 2.6101400000000003 | TPSA: 97.97

HBA/HBD: 6/2 | RotB: 5

InChIKey: YPQKEFQLOKWPOZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.391260-
DOCK_BASE_INTER_RANK-1.082400-
DOCK_BASE_INTER_RANK-1.215850-
DOCK_BASE_INTER_RANK-0.927332-
DOCK_BASE_INTER_RANK-0.804800-
DOCK_BASE_INTER_RANK-1.043820-
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_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.390035-
DOCK_FINAL_RANK2.721098-
DOCK_FINAL_RANK4.601230-
DOCK_FINAL_RANK3.990589-
DOCK_FINAL_RANK3.720300-
DOCK_FINAL_RANK2.583739-
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:ALA1021-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.683610-
DOCK_MAX_CLASH_OVERLAP0.683664-
DOCK_MAX_CLASH_OVERLAP0.683582-
DOCK_MAX_CLASH_OVERLAP0.683567-
DOCK_MAX_CLASH_OVERLAP0.683646-
DOCK_MAX_CLASH_OVERLAP0.683621-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.358799-
DOCK_PRE_RANK2.687143-
DOCK_PRE_RANK4.575839-
DOCK_PRE_RANK3.970273-
DOCK_PRE_RANK3.685593-
DOCK_PRE_RANK2.543297-
DOCK_PRIMARY_POSE_ID5296-
DOCK_PRIMARY_POSE_ID6653-
DOCK_PRIMARY_POSE_ID8005-
DOCK_PRIMARY_POSE_ID11423-
DOCK_PRIMARY_POSE_ID13447-
DOCK_PRIMARY_POSE_ID14141-
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_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER475;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCAFFOLDc1ccc(CCNc2ncnc3sccc23)cc1-
DOCK_SCORE-33.360100-
DOCK_SCORE-24.709400-
DOCK_SCORE-27.947200-
DOCK_SCORE-22.694600-
DOCK_SCORE-20.045400-
DOCK_SCORE-26.769200-
DOCK_SCORE_INTER-33.390100-
DOCK_SCORE_INTER-25.977500-
DOCK_SCORE_INTER-29.180300-
DOCK_SCORE_INTER-22.256000-
DOCK_SCORE_INTER-19.315200-
DOCK_SCORE_INTER-25.051600-
DOCK_SCORE_INTER_KCAL-7.975092-
DOCK_SCORE_INTER_KCAL-6.204622-
DOCK_SCORE_INTER_KCAL-6.969598-
DOCK_SCORE_INTER_KCAL-5.315757-
DOCK_SCORE_INTER_KCAL-4.613358-
DOCK_SCORE_INTER_KCAL-5.983474-
DOCK_SCORE_INTER_NORM-1.391260-
DOCK_SCORE_INTER_NORM-1.082400-
DOCK_SCORE_INTER_NORM-1.215850-
DOCK_SCORE_INTER_NORM-0.927332-
DOCK_SCORE_INTER_NORM-0.804800-
DOCK_SCORE_INTER_NORM-1.043820-
DOCK_SCORE_INTRA0.030033-
DOCK_SCORE_INTRA1.268160-
DOCK_SCORE_INTRA1.233070-
DOCK_SCORE_INTRA-0.438660-
DOCK_SCORE_INTRA-0.730237-
DOCK_SCORE_INTRA-1.717650-
DOCK_SCORE_INTRA_KCAL0.007173-
DOCK_SCORE_INTRA_KCAL0.302895-
DOCK_SCORE_INTRA_KCAL0.294514-
DOCK_SCORE_INTRA_KCAL-0.104772-
DOCK_SCORE_INTRA_KCAL-0.174414-
DOCK_SCORE_INTRA_KCAL-0.410254-
DOCK_SCORE_INTRA_NORM0.001251-
DOCK_SCORE_INTRA_NORM0.052840-
DOCK_SCORE_INTRA_NORM0.051378-
DOCK_SCORE_INTRA_NORM-0.018277-
DOCK_SCORE_INTRA_NORM-0.030427-
DOCK_SCORE_INTRA_NORM-0.071569-
DOCK_SCORE_KCAL-7.967926-
DOCK_SCORE_KCAL-5.901741-
DOCK_SCORE_KCAL-6.675077-
DOCK_SCORE_KCAL-5.420514-
DOCK_SCORE_KCAL-4.787764-
DOCK_SCORE_KCAL-6.393716-
DOCK_SCORE_NORM-1.390000-
DOCK_SCORE_NORM-1.029560-
DOCK_SCORE_NORM-1.164470-
DOCK_SCORE_NORM-0.945609-
DOCK_SCORE_NORM-0.835227-
DOCK_SCORE_NORM-1.115380-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
DOCK_SOURCE_FORMULAC16H18N4O2S2-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_LOGP2.610140-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_MW362.480000-
DOCK_SOURCE_NAMEZ31233831-
DOCK_SOURCE_NAMEZ31233831-
DOCK_SOURCE_NAMEZ31233831-
DOCK_SOURCE_NAMEZ31233831-
DOCK_SOURCE_NAMEZ31233831-
DOCK_SOURCE_NAMEZ31233831-
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_TPSA97.970000-
DOCK_SOURCE_TPSA97.970000-
DOCK_SOURCE_TPSA97.970000-
DOCK_SOURCE_TPSA97.970000-
DOCK_SOURCE_TPSA97.970000-
DOCK_SOURCE_TPSA97.970000-
DOCK_STRAIN_DELTA24.357502-
DOCK_STRAIN_DELTA26.066290-
DOCK_STRAIN_DELTA20.314384-
DOCK_STRAIN_DELTA16.220916-
DOCK_STRAIN_DELTA26.522848-
DOCK_STRAIN_DELTA29.822180-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS362.087117816Da
FORMULAC16H18N4O2S2-
HBA6-
HBD2-
LOGP2.6101400000000003-
MOL_WEIGHT362.48000000000013g/mol
QED_SCORE0.7268872091903819-
ROTATABLE_BONDS5-
TPSA97.97A^2

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
T08 T08 selection_import_t08 1
native pose available
 0.39003456282192794 -33.3601 14 0.74 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.5837388338251532 -26.7692 13 0.93 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.7210978570572726 -24.7094 15 0.88 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.7202995979428017 -20.0454 7 0.88 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9905888121859596 -22.6946 9 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.601229570234639 -27.9472 15 0.94 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
555 0.39003456282192794 -1.39126 -33.3601 6 19 14 0.74 0.17 0.40 0.40 - no geometry warning; 8 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.4 Open pose
T21 — T21 1 poses · report selection_import_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
583 2.5837388338251532 -1.04382 -26.7692 12 16 13 0.93 0.67 0.67 0.62 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.8 Open pose
T10 — T10 1 poses · report selection_import_t10
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
557 2.7210978570572726 -1.0824 -24.7094 12 16 15 0.88 0.46 0.64 0.64 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.1 Open pose
T20 — T20 1 poses · report selection_import_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
568 3.7202995979428017 -0.8048 -20.0454 5 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.5 Open pose
T17 — T17 1 poses · report selection_import_t17
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
580 3.9905888121859596 -0.927332 -22.6946 9 15 9 0.75 1.00 1.00 1.00 - no geometry warning; 7 clashes; 3 protein clashes Open pose
T12 — T12 1 poses · report selection_import_t12
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
553 4.601229570234639 -1.21585 -27.9472 14 18 15 0.94 0.58 0.60 0.70 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.3 Open pose
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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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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