FAIRMol

Z16588308

ID 1747

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1

Formula: C17H15N7OS | MW: 365.4220000000002

LogP: 2.13384 | TPSA: 91.38

HBA/HBD: 7/- | RotB: 4

InChIKey: GGGABHNGOJPZKD-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

H-bond acceptor N ×7 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.918966-
DOCK_BASE_INTER_RANK-1.141470-
DOCK_BASE_INTER_RANK-1.263500-
DOCK_BASE_INTER_RANK-0.922823-
DOCK_BASE_INTER_RANK-0.944365-
DOCK_BASE_INTER_RANK-0.753638-
DOCK_BASE_INTER_RANK-1.198950-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.000265-
DOCK_FINAL_RANK3.109340-
DOCK_FINAL_RANK3.889649-
DOCK_FINAL_RANK3.516544-
DOCK_FINAL_RANK1.464652-
DOCK_FINAL_RANK2.564509-
DOCK_FINAL_RANK3.000529-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3661-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.671040-
DOCK_MAX_CLASH_OVERLAP0.611736-
DOCK_MAX_CLASH_OVERLAP0.698510-
DOCK_MAX_CLASH_OVERLAP0.611809-
DOCK_MAX_CLASH_OVERLAP0.611737-
DOCK_MAX_CLASH_OVERLAP0.611692-
DOCK_MAX_CLASH_OVERLAP0.611719-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.980286-
DOCK_PRE_RANK3.088322-
DOCK_PRE_RANK3.874721-
DOCK_PRE_RANK3.492989-
DOCK_PRE_RANK1.439748-
DOCK_PRE_RANK2.547697-
DOCK_PRE_RANK2.977836-
DOCK_PRIMARY_POSE_ID2614-
DOCK_PRIMARY_POSE_ID3270-
DOCK_PRIMARY_POSE_ID8026-
DOCK_PRIMARY_POSE_ID9375-
DOCK_PRIMARY_POSE_ID11437-
DOCK_PRIMARY_POSE_ID13457-
DOCK_PRIMARY_POSE_ID14829-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER227;A:TYR114;A:TYR191;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCORE-22.482100-
DOCK_SCORE-31.188700-
DOCK_SCORE-33.199600-
DOCK_SCORE-22.647600-
DOCK_SCORE-23.707200-
DOCK_SCORE-20.244800-
DOCK_SCORE-30.087500-
DOCK_SCORE_INTER-23.893100-
DOCK_SCORE_INTER-29.678200-
DOCK_SCORE_INTER-32.851000-
DOCK_SCORE_INTER-23.993400-
DOCK_SCORE_INTER-24.553500-
DOCK_SCORE_INTER-19.594600-
DOCK_SCORE_INTER-31.172600-
DOCK_SCORE_INTER_KCAL-5.706771-
DOCK_SCORE_INTER_KCAL-7.088519-
DOCK_SCORE_INTER_KCAL-7.846330-
DOCK_SCORE_INTER_KCAL-5.730728-
DOCK_SCORE_INTER_KCAL-5.864505-
DOCK_SCORE_INTER_KCAL-4.680092-
DOCK_SCORE_INTER_KCAL-7.445451-
DOCK_SCORE_INTER_NORM-0.918966-
DOCK_SCORE_INTER_NORM-1.141470-
DOCK_SCORE_INTER_NORM-1.263500-
DOCK_SCORE_INTER_NORM-0.922823-
DOCK_SCORE_INTER_NORM-0.944365-
DOCK_SCORE_INTER_NORM-0.753638-
DOCK_SCORE_INTER_NORM-1.198950-
DOCK_SCORE_INTRA1.411000-
DOCK_SCORE_INTRA-1.510530-
DOCK_SCORE_INTRA-0.348570-
DOCK_SCORE_INTRA1.345760-
DOCK_SCORE_INTRA0.835786-
DOCK_SCORE_INTRA-0.650155-
DOCK_SCORE_INTRA1.085080-
DOCK_SCORE_INTRA_KCAL0.337012-
DOCK_SCORE_INTRA_KCAL-0.360784-
DOCK_SCORE_INTRA_KCAL-0.083255-
DOCK_SCORE_INTRA_KCAL0.321429-
DOCK_SCORE_INTRA_KCAL0.199624-
DOCK_SCORE_INTRA_KCAL-0.155287-
DOCK_SCORE_INTRA_KCAL0.259167-
DOCK_SCORE_INTRA_NORM0.054269-
DOCK_SCORE_INTRA_NORM-0.058097-
DOCK_SCORE_INTRA_NORM-0.013407-
DOCK_SCORE_INTRA_NORM0.051760-
DOCK_SCORE_INTRA_NORM0.032146-
DOCK_SCORE_INTRA_NORM-0.025006-
DOCK_SCORE_INTRA_NORM0.041734-
DOCK_SCORE_KCAL-5.369760-
DOCK_SCORE_KCAL-7.449296-
DOCK_SCORE_KCAL-7.929592-
DOCK_SCORE_KCAL-5.409289-
DOCK_SCORE_KCAL-5.662370-
DOCK_SCORE_KCAL-4.835390-
DOCK_SCORE_KCAL-7.186279-
DOCK_SCORE_NORM-0.864697-
DOCK_SCORE_NORM-1.199570-
DOCK_SCORE_NORM-1.276910-
DOCK_SCORE_NORM-0.871063-
DOCK_SCORE_NORM-0.911816-
DOCK_SCORE_NORM-0.778644-
DOCK_SCORE_NORM-1.157210-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.010487-
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_NORM0.000403-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_FORMULAC17H15N7OS-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_LOGP2.133840-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_MW365.422000-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
DOCK_SOURCE_NAMEZ16588308-
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_RINGS4.000000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_SOURCE_TPSA91.380000-
DOCK_STRAIN_DELTA15.922582-
DOCK_STRAIN_DELTA16.829133-
DOCK_STRAIN_DELTA10.894656-
DOCK_STRAIN_DELTA18.910428-
DOCK_STRAIN_DELTA19.949798-
DOCK_STRAIN_DELTA12.910267-
DOCK_STRAIN_DELTA18.223424-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS365.1058791Da
FORMULAC17H15N7OS-
HBA7-
HBD0-
LOGP2.13384-
MOL_WEIGHT365.4220000000002g/mol
QED_SCORE0.5116448697629057-
ROTATABLE_BONDS4-
TPSA91.38A^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
 1.000264785721566 -22.4821 11 0.58 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.4646519661374353 -23.7072 8 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.564509005169744 -20.2448 6 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.000529114437112 -30.0875 10 0.48 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.1093396187805626 -31.1887 15 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.516543969577786 -22.6476 5 0.33 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.8896490358075844 -33.1996 16 1.00 - 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
581 1.000264785721566 -0.918966 -22.4821 5 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 15 clashes; 1 protein contact clash; 3 cofactor-context clashes 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
594 1.4646519661374353 -0.944365 -23.7072 5 17 8 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes 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
578 2.564509005169744 -0.753638 -20.2448 5 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash 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
591 3.000529114437112 -1.19895 -30.0875 13 15 10 0.48 0.40 0.36 0.36 - no geometry warning; 12 clashes; 1 protein clash 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
560 3.1093396187805626 -1.14147 -31.1887 6 18 15 0.88 0.29 0.33 0.60 - no geometry warning; 12 clashes; 2 protein clashes Open pose
T14 — T14 1 poses · report selection_import_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
567 3.516543969577786 -0.922823 -22.6476 6 9 5 0.33 0.00 0.00 0.20 - no geometry warning; 11 clashes; 2 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
574 3.8896490358075844 -1.2635 -33.1996 12 16 16 1.00 0.50 0.40 0.40 - no geometry warning; 15 clashes; 2 protein 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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