FAIRMol

TC408

ID 1704

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

SMILES: O[C@@H](c1ccccn1)c1cn(Cc2c[nH]c3nc(NC4CC4)ccc23)nn1

Formula: C19H19N7O | MW: 361.40900000000016

LogP: 2.2537000000000003 | TPSA: 104.54

HBA/HBD: 6/3 | RotB: 6

InChIKey: RRXWDLQKDQSYOA-SFHVURJKSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond donor ×3 Ionizable base

Functional group

Secondary amine Alcohol

Ring system

Pyridine ×2 Pyrrole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.005890-
DOCK_BASE_INTER_RANK-1.058360-
DOCK_BASE_INTER_RANK-0.806834-
DOCK_BASE_INTER_RANK-0.893240-
DOCK_BASE_INTER_RANK-1.206550-
DOCK_BASE_INTER_RANK-1.089500-
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_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK0.851422-
DOCK_FINAL_RANK0.977121-
DOCK_FINAL_RANK1.247282-
DOCK_FINAL_RANK1.268990-
DOCK_FINAL_RANK0.638364-
DOCK_FINAL_RANK0.911937-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.691359-
DOCK_MAX_CLASH_OVERLAP0.691405-
DOCK_MAX_CLASH_OVERLAP0.691359-
DOCK_MAX_CLASH_OVERLAP0.691371-
DOCK_MAX_CLASH_OVERLAP0.691393-
DOCK_MAX_CLASH_OVERLAP0.691405-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.814207-
DOCK_PRE_RANK1.216724-
DOCK_PRE_RANK0.862066-
DOCK_PRE_RANK0.614387-
DOCK_PRE_RANK0.945240-
DOCK_PRE_RANK1.245181-
DOCK_PRIMARY_POSE_ID14450-
DOCK_PRIMARY_POSE_ID13784-
DOCK_PRIMARY_POSE_ID2276-
DOCK_PRIMARY_POSE_ID3616-
DOCK_PRIMARY_POSE_ID5619-
DOCK_PRIMARY_POSE_ID11773-
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_t09-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t21-
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:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCORE-26.027900-
DOCK_SCORE-31.686100-
DOCK_SCORE-29.008800-
DOCK_SCORE-34.732400-
DOCK_SCORE-32.038400-
DOCK_SCORE-22.124300-
DOCK_SCORE_INTER-21.784500-
DOCK_SCORE_INTER-24.117500-
DOCK_SCORE_INTER-29.416500-
DOCK_SCORE_INTER-27.159000-
DOCK_SCORE_INTER-32.577000-
DOCK_SCORE_INTER-28.575700-
DOCK_SCORE_INTER_KCAL-5.760368-
DOCK_SCORE_INTER_KCAL-5.203141-
DOCK_SCORE_INTER_KCAL-7.026013-
DOCK_SCORE_INTER_KCAL-6.486819-
DOCK_SCORE_INTER_KCAL-6.825192-
DOCK_SCORE_INTER_KCAL-7.780886-
DOCK_SCORE_INTER_NORM-1.089500-
DOCK_SCORE_INTER_NORM-1.206550-
DOCK_SCORE_INTER_NORM-1.005890-
DOCK_SCORE_INTER_NORM-0.893240-
DOCK_SCORE_INTER_NORM-0.806834-
DOCK_SCORE_INTER_NORM-1.058360-
DOCK_SCORE_INTRA-2.621910-
DOCK_SCORE_INTRA-3.110370-
DOCK_SCORE_INTRA-1.849770-
DOCK_SCORE_INTRA-2.155440-
DOCK_SCORE_INTRA-1.944560-
DOCK_SCORE_INTRA-0.339799-
DOCK_SCORE_INTRA_KCAL-0.441810-
DOCK_SCORE_INTRA_KCAL-0.742899-
DOCK_SCORE_INTRA_KCAL-0.626233-
DOCK_SCORE_INTRA_KCAL-0.081160-
DOCK_SCORE_INTRA_KCAL-0.514818-
DOCK_SCORE_INTRA_KCAL-0.464450-
DOCK_SCORE_INTRA_NORM-0.012585-
DOCK_SCORE_INTRA_NORM-0.079831-
DOCK_SCORE_INTRA_NORM-0.115199-
DOCK_SCORE_INTRA_NORM-0.068510-
DOCK_SCORE_INTRA_NORM-0.072021-
DOCK_SCORE_INTRA_NORM-0.097108-
DOCK_SCORE_KCAL-8.295695-
DOCK_SCORE_KCAL-6.216660-
DOCK_SCORE_KCAL-5.284301-
DOCK_SCORE_KCAL-7.568098-
DOCK_SCORE_KCAL-6.928636-
DOCK_SCORE_KCAL-7.652244-
DOCK_SCORE_NORM-1.186610-
DOCK_SCORE_NORM-1.074400-
DOCK_SCORE_NORM-1.286390-
DOCK_SCORE_NORM-0.963997-
DOCK_SCORE_NORM-1.173560-
DOCK_SCORE_NORM-0.819420-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.034130-
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_NORM0.001264-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_STRAIN_DELTA34.710443-
DOCK_STRAIN_DELTA19.109293-
DOCK_STRAIN_DELTA19.240280-
DOCK_STRAIN_DELTA28.003305-
DOCK_STRAIN_DELTA24.772002-
DOCK_STRAIN_DELTA23.916833-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT22-
DOCK_TARGETT04-
DOCK_TARGETT09-
EXACT_MASS361.16510822800007Da
FORMULAC19H19N7O-
HBA6-
HBD3-
LOGP2.2537000000000003-
MOL_WEIGHT361.40900000000016g/mol
QED_SCORE0.48651171638697366-
ROTATABLE_BONDS6-
TPSA104.54A^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
T04 T04 selection_import_t04 1
native pose available
 0.6383642184233481 -32.0384 12 0.63 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.8514219575329248 -31.6861 12 0.57 - Best pose
T21 T21 selection_import_t21 1
native pose available
 0.9119370131705961 -29.0088 14 1.00 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.9771214741373022 -22.1243 9 0.69 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.2472816895024497 -26.0279 16 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 1.2689902355634186 -34.7324 20 0.95 - Best 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
243 0.6383642184233481 -1.0895 -32.0384 4 13 12 0.63 0.33 0.40 0.40 - no geometry warning; 9 clashes; 4 protein contact clashes; 2 cofactor-context clashes Open pose
T09 — T09 1 poses · report selection_import_t09
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
201 0.8514219575329248 -1.05836 -31.6861 7 17 12 0.57 0.14 0.33 0.33 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 28.0 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
226 0.9119370131705961 -1.00589 -29.0088 9 16 14 1.00 0.17 0.11 0.12 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 34.7 Open pose
T18 — T18 1 poses · report selection_import_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
252 0.9771214741373022 -0.806834 -22.1243 2 14 9 0.69 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 24.8 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
230 1.2472816895024497 -0.89324 -26.0279 2 18 16 0.76 0.00 0.00 0.25 - no geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 23.9 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
212 1.2689902355634186 -1.20655 -34.7324 8 25 20 0.95 0.40 0.45 0.45 - no geometry warning; 8 clashes; 9 protein contact 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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