FAIRMol

Z49576389

ID 2246

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

SMILES: NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)O)c1

Formula: C20H17N6O4S2+ | MW: 469.5280000000002

LogP: 3.493800000000001 | TPSA: 142.67999999999998

HBA/HBD: 7/3 | RotB: 7

InChIKey: RMWLQTWVFULFFW-WSDLNYQXSA-N

Recognized patterns

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

Bio motif

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

Functional group

Sulfonamide Imine

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.877682-
DOCK_BASE_INTER_RANK-1.091230-
DOCK_BASE_INTER_RANK-0.767238-
DOCK_BASE_INTER_RANK-1.085870-
DOCK_BASE_INTER_RANK-0.613783-
DOCK_BASE_INTER_RANK-0.882250-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.218237-
DOCK_FINAL_RANK3.033439-
DOCK_FINAL_RANK3.200041-
DOCK_FINAL_RANK8.275984-
DOCK_FINAL_RANK3.980037-
DOCK_FINAL_RANK2.810849-
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:ALA1621-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2041-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN1791-
DOCK_IFP::C:ASP3271-
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:PRO1641-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
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_OVERLAP0.656022-
DOCK_MAX_CLASH_OVERLAP0.701967-
DOCK_MAX_CLASH_OVERLAP0.646444-
DOCK_MAX_CLASH_OVERLAP0.691899-
DOCK_MAX_CLASH_OVERLAP0.646515-
DOCK_MAX_CLASH_OVERLAP0.671783-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.070329-
DOCK_PRE_RANK2.911382-
DOCK_PRE_RANK3.096968-
DOCK_PRE_RANK8.082117-
DOCK_PRE_RANK3.809260-
DOCK_PRE_RANK2.638905-
DOCK_PRIMARY_POSE_ID3147-
DOCK_PRIMARY_POSE_ID5212-
DOCK_PRIMARY_POSE_ID11355-
DOCK_PRIMARY_POSE_ID12644-
DOCK_PRIMARY_POSE_ID13359-
DOCK_PRIMARY_POSE_ID14037-
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_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA162;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO204;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ALA365;A:ARG228;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASN179;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PRO164;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ALA41;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCORE-24.406200-
DOCK_SCORE-31.748600-
DOCK_SCORE-23.964700-
DOCK_SCORE-27.750600-
DOCK_SCORE-15.551000-
DOCK_SCORE-20.301500-
DOCK_SCORE_INTER-28.085800-
DOCK_SCORE_INTER-34.919200-
DOCK_SCORE_INTER-24.551600-
DOCK_SCORE_INTER-34.747800-
DOCK_SCORE_INTER-19.641100-
DOCK_SCORE_INTER-28.232000-
DOCK_SCORE_INTER_KCAL-6.708181-
DOCK_SCORE_INTER_KCAL-8.340311-
DOCK_SCORE_INTER_KCAL-5.864051-
DOCK_SCORE_INTER_KCAL-8.299373-
DOCK_SCORE_INTER_KCAL-4.691198-
DOCK_SCORE_INTER_KCAL-6.743100-
DOCK_SCORE_INTER_NORM-0.877682-
DOCK_SCORE_INTER_NORM-1.091230-
DOCK_SCORE_INTER_NORM-0.767238-
DOCK_SCORE_INTER_NORM-1.085870-
DOCK_SCORE_INTER_NORM-0.613783-
DOCK_SCORE_INTER_NORM-0.882250-
DOCK_SCORE_INTRA3.679640-
DOCK_SCORE_INTRA3.170600-
DOCK_SCORE_INTRA0.586918-
DOCK_SCORE_INTRA6.060090-
DOCK_SCORE_INTRA4.090030-
DOCK_SCORE_INTRA7.930470-
DOCK_SCORE_INTRA_KCAL0.878867-
DOCK_SCORE_INTRA_KCAL0.757285-
DOCK_SCORE_INTRA_KCAL0.140183-
DOCK_SCORE_INTRA_KCAL1.447428-
DOCK_SCORE_INTRA_KCAL0.976887-
DOCK_SCORE_INTRA_KCAL1.894161-
DOCK_SCORE_INTRA_NORM0.114989-
DOCK_SCORE_INTRA_NORM0.099081-
DOCK_SCORE_INTRA_NORM0.018341-
DOCK_SCORE_INTRA_NORM0.189378-
DOCK_SCORE_INTRA_NORM0.127814-
DOCK_SCORE_INTRA_NORM0.247827-
DOCK_SCORE_KCAL-5.829323-
DOCK_SCORE_KCAL-7.583026-
DOCK_SCORE_KCAL-5.723873-
DOCK_SCORE_KCAL-6.628120-
DOCK_SCORE_KCAL-3.714294-
DOCK_SCORE_KCAL-4.848932-
DOCK_SCORE_NORM-0.762693-
DOCK_SCORE_NORM-0.992145-
DOCK_SCORE_NORM-0.748897-
DOCK_SCORE_NORM-0.867206-
DOCK_SCORE_NORM-0.485970-
DOCK_SCORE_NORM-0.634422-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.937138-
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_NORM0.029285-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
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_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_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
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_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_STRAIN_DELTA73.416607-
DOCK_STRAIN_DELTA64.041649-
DOCK_STRAIN_DELTA56.968999-
DOCK_STRAIN_DELTA89.742964-
DOCK_STRAIN_DELTA81.574492-
DOCK_STRAIN_DELTA81.989119-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS469.07472144409Da
FORMULAC20H17N6O4S2+-
HBA7-
HBD3-
LOGP3.493800000000001-
MOL_WEIGHT469.5280000000002g/mol
QED_SCORE0.27924688241680046-
ROTATABLE_BONDS7-
TPSA142.67999999999998A^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
T21 T21 selection_import_t21 1
native pose available
 2.8108492091469657 -20.3015 14 1.00 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.03343921078592 -31.7486 14 0.74 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.2000412737749646 -23.9647 10 0.83 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.2182369061624767 -24.4062 12 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.9800365169738785 -15.551 7 0.88 - Best pose
T19 T19 selection_import_t19 1
native pose available
 8.275983902545669 -27.7506 7 0.26 - Best 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
479 2.8108492091469657 -0.88225 -20.3015 13 17 14 1.00 0.58 0.67 0.62 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 82.0 Open 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
471 3.03343921078592 -1.09123 -31.7486 6 19 14 0.74 0.17 0.40 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 64.0 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
512 3.2000412737749646 -0.767238 -23.9647 9 20 10 0.83 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 57.0 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
437 3.2182369061624767 -0.877682 -24.4062 8 16 12 0.71 0.29 0.50 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 73.4 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
480 3.9800365169738785 -0.613783 -15.551 4 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 81.6 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
443 8.275983902545669 -1.08587 -27.7506 12 19 7 0.26 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein clashes; high strain Δ 89.7 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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