FAIRMol

Z56775484

ID 2272

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

SMILES: COc1cccc(Nc2nc3ccccc3[nH]/c2=N\S(=O)(=O)c2cccs2)c1

Formula: C19H16N4O3S2 | MW: 412.4960000000001

LogP: 3.6662000000000017 | TPSA: 96.44

HBA/HBD: 6/2 | RotB: 5

InChIKey: VJLWMFCCVNKCMR-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Aryl ether Ether

Ring system

Benzene ×2 Quinazoline Quinoxaline Thiophene Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.021940-
DOCK_BASE_INTER_RANK-0.818032-
DOCK_BASE_INTER_RANK-1.157860-
DOCK_BASE_INTER_RANK-1.167060-
DOCK_BASE_INTER_RANK-0.701490-
DOCK_BASE_INTER_RANK-1.204700-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.640013-
DOCK_FINAL_RANK1.164217-
DOCK_FINAL_RANK0.924296-
DOCK_FINAL_RANK2.572636-
DOCK_FINAL_RANK2.727737-
DOCK_FINAL_RANK2.422627-
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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.618347-
DOCK_MAX_CLASH_OVERLAP0.670049-
DOCK_MAX_CLASH_OVERLAP0.670044-
DOCK_MAX_CLASH_OVERLAP0.724049-
DOCK_MAX_CLASH_OVERLAP0.631786-
DOCK_MAX_CLASH_OVERLAP0.618320-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.554220-
DOCK_PRE_RANK1.122696-
DOCK_PRE_RANK0.882401-
DOCK_PRE_RANK2.500417-
DOCK_PRE_RANK2.661613-
DOCK_PRE_RANK2.344155-
DOCK_PRIMARY_POSE_ID3283-
DOCK_PRIMARY_POSE_ID3964-
DOCK_PRIMARY_POSE_ID4633-
DOCK_PRIMARY_POSE_ID12782-
DOCK_PRIMARY_POSE_ID13468-
DOCK_PRIMARY_POSE_ID14840-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LYS127;A:LYS26;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1ccccc1)c1cccs1-
DOCK_SCORE-22.349300-
DOCK_SCORE-20.853500-
DOCK_SCORE-28.219700-
DOCK_SCORE-26.445900-
DOCK_SCORE-19.907700-
DOCK_SCORE-32.429500-
DOCK_SCORE_INTER-28.614400-
DOCK_SCORE_INTER-22.904900-
DOCK_SCORE_INTER-32.420000-
DOCK_SCORE_INTER-32.677700-
DOCK_SCORE_INTER-19.641700-
DOCK_SCORE_INTER-33.731700-
DOCK_SCORE_INTER_KCAL-6.834435-
DOCK_SCORE_INTER_KCAL-5.470744-
DOCK_SCORE_INTER_KCAL-7.743387-
DOCK_SCORE_INTER_KCAL-7.804938-
DOCK_SCORE_INTER_KCAL-4.691341-
DOCK_SCORE_INTER_KCAL-8.056682-
DOCK_SCORE_INTER_NORM-1.021940-
DOCK_SCORE_INTER_NORM-0.818032-
DOCK_SCORE_INTER_NORM-1.157860-
DOCK_SCORE_INTER_NORM-1.167060-
DOCK_SCORE_INTER_NORM-0.701490-
DOCK_SCORE_INTER_NORM-1.204700-
DOCK_SCORE_INTRA6.265060-
DOCK_SCORE_INTRA1.861040-
DOCK_SCORE_INTRA4.200240-
DOCK_SCORE_INTRA6.231860-
DOCK_SCORE_INTRA-0.265951-
DOCK_SCORE_INTRA1.302200-
DOCK_SCORE_INTRA_KCAL1.496385-
DOCK_SCORE_INTRA_KCAL0.444502-
DOCK_SCORE_INTRA_KCAL1.003211-
DOCK_SCORE_INTRA_KCAL1.488455-
DOCK_SCORE_INTRA_KCAL-0.063521-
DOCK_SCORE_INTRA_KCAL0.311025-
DOCK_SCORE_INTRA_NORM0.223752-
DOCK_SCORE_INTRA_NORM0.066466-
DOCK_SCORE_INTRA_NORM0.150009-
DOCK_SCORE_INTRA_NORM0.222567-
DOCK_SCORE_INTRA_NORM-0.009498-
DOCK_SCORE_INTRA_NORM0.046507-
DOCK_SCORE_KCAL-5.338041-
DOCK_SCORE_KCAL-4.980775-
DOCK_SCORE_KCAL-6.740162-
DOCK_SCORE_KCAL-6.316497-
DOCK_SCORE_KCAL-4.754875-
DOCK_SCORE_KCAL-7.745656-
DOCK_SCORE_NORM-0.798190-
DOCK_SCORE_NORM-0.744766-
DOCK_SCORE_NORM-1.007850-
DOCK_SCORE_NORM-0.944496-
DOCK_SCORE_NORM-0.710988-
DOCK_SCORE_NORM-1.158200-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.190414-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.006800-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_FORMULAC19H16N4O3S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.666200-
DOCK_SOURCE_LOGP4.244300-
DOCK_SOURCE_LOGP4.244300-
DOCK_SOURCE_LOGP4.244300-
DOCK_SOURCE_LOGP3.666200-
DOCK_SOURCE_LOGP3.666200-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_MW412.496000-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_NAMEZ56775484-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA96.440000-
DOCK_SOURCE_TPSA93.210000-
DOCK_SOURCE_TPSA93.210000-
DOCK_SOURCE_TPSA93.210000-
DOCK_SOURCE_TPSA96.440000-
DOCK_SOURCE_TPSA96.440000-
DOCK_STRAIN_DELTA50.284214-
DOCK_STRAIN_DELTA30.411830-
DOCK_STRAIN_DELTA30.613956-
DOCK_STRAIN_DELTA44.762173-
DOCK_STRAIN_DELTA42.168002-
DOCK_STRAIN_DELTA47.343675-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS412.0663823719999Da
FORMULAC19H16N4O3S2-
HBA6-
HBD2-
LOGP3.6662000000000017-
MOL_WEIGHT412.4960000000001g/mol
QED_SCORE0.52137594183875-
ROTATABLE_BONDS5-
TPSA96.44A^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
T07 T07 selection_import_t07 1
native pose available
 0.924296164949114 -28.2197 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.1642173848977626 -20.8535 13 0.62 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.422626947530968 -32.4295 10 0.48 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.57263630976823 -26.4459 8 0.30 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.727737128692158 -19.9077 7 0.88 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.6400132956618743 -22.3493 12 0.71 - Best pose
T07 — T07 1 poses · report selection_import_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
570 0.924296164949114 -1.15786 -28.2197 6 18 14 0.74 0.33 0.40 0.40 - no geometry warning; 10 clashes; 5 protein contact clashes; 2 cofactor-context clashes; high strain Δ 30.6 Open pose
T06 — T06 1 poses · report selection_import_t06
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
578 1.1642173848977626 -0.818032 -20.8535 2 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 30.4 Open pose
T22 — T22 1 poses · report selection_import_t22
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
602 2.422626947530968 -1.2047 -32.4295 10 16 10 0.48 0.33 0.27 0.27 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 47.3 Open pose
T19 — T19 1 poses · report selection_import_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
581 2.57263630976823 -1.16706 -26.4459 8 20 8 0.30 0.08 0.20 0.25 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 44.8 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
589 2.727737128692158 -0.70149 -19.9077 3 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 42.2 Open pose
T05 — T05 1 poses · report selection_import_t05
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
573 3.6400132956618743 -1.02194 -22.3493 5 15 12 0.71 0.43 0.50 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 4 cofactor-context clashes; high strain Δ 50.3 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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