FAIRMol

Z56948577

ID 680

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

SMILES: O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1

Formula: C18H12ClN3O2S | MW: 369.8330000000001

LogP: 4.237200000000002 | TPSA: 71.95

HBA/HBD: 4/1 | RotB: 3

InChIKey: SGXPMUXCSGOXQW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×3

Functional group

Sulfonamide Chlorine

Ring system

Benzene ×3 Quinazoline Quinoxaline Pyrazine Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.023450-
DOCK_BASE_INTER_RANK-1.156160-
DOCK_BASE_INTER_RANK-1.142680-
DOCK_BASE_INTER_RANK-0.945221-
DOCK_BASE_INTER_RANK-1.212660-
DOCK_BASE_INTER_RANK-1.264170-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK0.527086-
DOCK_FINAL_RANK1.744303-
DOCK_FINAL_RANK2.905364-
DOCK_FINAL_RANK1.253750-
DOCK_FINAL_RANK0.235367-
DOCK_FINAL_RANK0.883165-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.680154-
DOCK_MAX_CLASH_OVERLAP0.680211-
DOCK_MAX_CLASH_OVERLAP0.680182-
DOCK_MAX_CLASH_OVERLAP0.680157-
DOCK_MAX_CLASH_OVERLAP0.680215-
DOCK_MAX_CLASH_OVERLAP0.680195-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.493650-
DOCK_PRE_RANK1.720912-
DOCK_PRE_RANK2.883760-
DOCK_PRE_RANK1.222273-
DOCK_PRE_RANK0.204480-
DOCK_PRE_RANK0.850283-
DOCK_PRIMARY_POSE_ID1255-
DOCK_PRIMARY_POSE_ID2610-
DOCK_PRIMARY_POSE_ID3267-
DOCK_PRIMARY_POSE_ID3944-
DOCK_PRIMARY_POSE_ID4619-
DOCK_PRIMARY_POSE_ID12765-
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_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;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:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1-
DOCK_SCORE-24.840800-
DOCK_SCORE-28.519100-
DOCK_SCORE-26.402000-
DOCK_SCORE-20.813400-
DOCK_SCORE-29.405600-
DOCK_SCORE-29.038300-
DOCK_SCORE_INTER-25.586200-
DOCK_SCORE_INTER-28.904000-
DOCK_SCORE_INTER-28.567100-
DOCK_SCORE_INTER-23.630500-
DOCK_SCORE_INTER-30.316600-
DOCK_SCORE_INTER-31.604300-
DOCK_SCORE_INTER_KCAL-6.111162-
DOCK_SCORE_INTER_KCAL-6.903605-
DOCK_SCORE_INTER_KCAL-6.823138-
DOCK_SCORE_INTER_KCAL-5.644050-
DOCK_SCORE_INTER_KCAL-7.240999-
DOCK_SCORE_INTER_KCAL-7.548561-
DOCK_SCORE_INTER_NORM-1.023450-
DOCK_SCORE_INTER_NORM-1.156160-
DOCK_SCORE_INTER_NORM-1.142680-
DOCK_SCORE_INTER_NORM-0.945221-
DOCK_SCORE_INTER_NORM-1.212660-
DOCK_SCORE_INTER_NORM-1.264170-
DOCK_SCORE_INTRA0.745453-
DOCK_SCORE_INTRA0.384829-
DOCK_SCORE_INTRA2.165110-
DOCK_SCORE_INTRA2.817110-
DOCK_SCORE_INTRA0.911039-
DOCK_SCORE_INTRA2.566030-
DOCK_SCORE_INTRA_KCAL0.178048-
DOCK_SCORE_INTRA_KCAL0.091915-
DOCK_SCORE_INTRA_KCAL0.517128-
DOCK_SCORE_INTRA_KCAL0.672855-
DOCK_SCORE_INTRA_KCAL0.217598-
DOCK_SCORE_INTRA_KCAL0.612886-
DOCK_SCORE_INTRA_NORM0.029818-
DOCK_SCORE_INTRA_NORM0.015393-
DOCK_SCORE_INTRA_NORM0.086604-
DOCK_SCORE_INTRA_NORM0.112684-
DOCK_SCORE_INTRA_NORM0.036442-
DOCK_SCORE_INTRA_NORM0.102641-
DOCK_SCORE_KCAL-5.933126-
DOCK_SCORE_KCAL-6.811673-
DOCK_SCORE_KCAL-6.306012-
DOCK_SCORE_KCAL-4.971197-
DOCK_SCORE_KCAL-7.023410-
DOCK_SCORE_KCAL-6.935682-
DOCK_SCORE_NORM-0.993631-
DOCK_SCORE_NORM-1.140770-
DOCK_SCORE_NORM-1.056080-
DOCK_SCORE_NORM-0.832537-
DOCK_SCORE_NORM-1.176220-
DOCK_SCORE_NORM-1.161530-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
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_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_FORMULAC18H12ClN3O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_LOGP4.237200-
DOCK_SOURCE_LOGP4.237200-
DOCK_SOURCE_LOGP4.237200-
DOCK_SOURCE_LOGP4.237200-
DOCK_SOURCE_LOGP4.237200-
DOCK_SOURCE_LOGP4.237200-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_MW369.833000-
DOCK_SOURCE_NAMEZ56948577-
DOCK_SOURCE_NAMEZ56948577-
DOCK_SOURCE_NAMEZ56948577-
DOCK_SOURCE_NAMEZ56948577-
DOCK_SOURCE_NAMEZ56948577-
DOCK_SOURCE_NAMEZ56948577-
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_TPSA71.950000-
DOCK_SOURCE_TPSA71.950000-
DOCK_SOURCE_TPSA71.950000-
DOCK_SOURCE_TPSA71.950000-
DOCK_SOURCE_TPSA71.950000-
DOCK_SOURCE_TPSA71.950000-
DOCK_STRAIN_DELTA25.746829-
DOCK_STRAIN_DELTA18.780996-
DOCK_STRAIN_DELTA17.326861-
DOCK_STRAIN_DELTA24.512589-
DOCK_STRAIN_DELTA24.131794-
DOCK_STRAIN_DELTA25.402894-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT19-
EXACT_MASS369.033875304Da
FORMULAC18H12ClN3O2S-
HBA4-
HBD1-
LOGP4.237200000000002-
MOL_WEIGHT369.8330000000001g/mol
QED_SCORE0.5859834058461824-
ROTATABLE_BONDS3-
TPSA71.95A^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
 0.2353671306069721 -29.4056 14 0.74 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.5270859604734562 -24.8408 17 0.81 - Best pose
T19 T19 selection_import_t19 1
native pose available
 0.8831646270966258 -29.0383 8 0.30 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.2537495614942014 -20.8134 14 0.67 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.744302853356079 -28.5191 12 0.63 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.905364240290589 -26.402 11 0.65 - 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
556 0.2353671306069721 -1.21266 -29.4056 1 14 14 0.74 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 cofactor-context clashes; moderate strain Δ 24.1 Open pose
T02 — T02 1 poses · report selection_import_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
577 0.5270859604734562 -1.02345 -24.8408 0 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; moderate strain Δ 25.7 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
564 0.8831646270966258 -1.26417 -29.0383 8 20 8 0.30 0.08 0.20 0.25 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.4 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
558 1.2537495614942014 -0.945221 -20.8134 0 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 24.5 Open pose
T04 — T04 1 poses · report selection_import_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
577 1.744302853356079 -1.15616 -28.5191 2 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes 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
557 2.905364240290589 -1.14268 -26.402 3 15 11 0.65 0.29 0.33 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes 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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