FAIRMol

Z56831485

ID 803

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

SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2

Formula: C22H21ClN2O3S2 | MW: 461.00800000000004

LogP: 5.6418200000000045 | TPSA: 75.27

HBA/HBD: 4/2 | RotB: 5

InChIKey: OOQZZTUJCFTHBO-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.849760-
DOCK_BASE_INTER_RANK-0.844482-
DOCK_BASE_INTER_RANK-0.976484-
DOCK_BASE_INTER_RANK-0.743307-
DOCK_BASE_INTER_RANK-0.636050-
DOCK_BASE_INTER_RANK-1.190620-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.505459-
DOCK_FINAL_RANK3.468377-
DOCK_FINAL_RANK5.404155-
DOCK_FINAL_RANK1.324442-
DOCK_FINAL_RANK3.524629-
DOCK_FINAL_RANK3.128004-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_OVERLAP0.614387-
DOCK_MAX_CLASH_OVERLAP0.614378-
DOCK_MAX_CLASH_OVERLAP0.653005-
DOCK_MAX_CLASH_OVERLAP0.618992-
DOCK_MAX_CLASH_OVERLAP0.614338-
DOCK_MAX_CLASH_OVERLAP0.703412-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.486210-
DOCK_PRE_RANK3.433034-
DOCK_PRE_RANK5.343937-
DOCK_PRE_RANK1.284839-
DOCK_PRE_RANK3.499600-
DOCK_PRE_RANK3.062798-
DOCK_PRIMARY_POSE_ID1320-
DOCK_PRIMARY_POSE_ID6061-
DOCK_PRIMARY_POSE_ID8797-
DOCK_PRIMARY_POSE_ID9461-
DOCK_PRIMARY_POSE_ID13540-
DOCK_PRIMARY_POSE_ID14910-
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_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS410;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER475;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCORE-24.640200-
DOCK_SCORE-18.722700-
DOCK_SCORE-25.000700-
DOCK_SCORE-18.014000-
DOCK_SCORE-17.049200-
DOCK_SCORE-29.604600-
DOCK_SCORE_INTER-25.492800-
DOCK_SCORE_INTER-25.334500-
DOCK_SCORE_INTER-29.294500-
DOCK_SCORE_INTER-22.299200-
DOCK_SCORE_INTER-19.081500-
DOCK_SCORE_INTER-35.718700-
DOCK_SCORE_INTER_KCAL-6.088853-
DOCK_SCORE_INTER_KCAL-6.051044-
DOCK_SCORE_INTER_KCAL-6.996874-
DOCK_SCORE_INTER_KCAL-5.326075-
DOCK_SCORE_INTER_KCAL-4.557540-
DOCK_SCORE_INTER_KCAL-8.531269-
DOCK_SCORE_INTER_NORM-0.849760-
DOCK_SCORE_INTER_NORM-0.844482-
DOCK_SCORE_INTER_NORM-0.976484-
DOCK_SCORE_INTER_NORM-0.743307-
DOCK_SCORE_INTER_NORM-0.636050-
DOCK_SCORE_INTER_NORM-1.190620-
DOCK_SCORE_INTRA0.852591-
DOCK_SCORE_INTRA6.611750-
DOCK_SCORE_INTRA4.293830-
DOCK_SCORE_INTRA4.285240-
DOCK_SCORE_INTRA2.032260-
DOCK_SCORE_INTRA6.114170-
DOCK_SCORE_INTRA_KCAL0.203638-
DOCK_SCORE_INTRA_KCAL1.579190-
DOCK_SCORE_INTRA_KCAL1.025564-
DOCK_SCORE_INTRA_KCAL1.023512-
DOCK_SCORE_INTRA_KCAL0.485397-
DOCK_SCORE_INTRA_KCAL1.460345-
DOCK_SCORE_INTRA_NORM0.028420-
DOCK_SCORE_INTRA_NORM0.220392-
DOCK_SCORE_INTRA_NORM0.143128-
DOCK_SCORE_INTRA_NORM0.142841-
DOCK_SCORE_INTRA_NORM0.067742-
DOCK_SCORE_INTRA_NORM0.203806-
DOCK_SCORE_KCAL-5.885213-
DOCK_SCORE_KCAL-4.471842-
DOCK_SCORE_KCAL-5.971317-
DOCK_SCORE_KCAL-4.302572-
DOCK_SCORE_KCAL-4.072133-
DOCK_SCORE_KCAL-7.070940-
DOCK_SCORE_NORM-0.821340-
DOCK_SCORE_NORM-0.624090-
DOCK_SCORE_NORM-0.833356-
DOCK_SCORE_NORM-0.600466-
DOCK_SCORE_NORM-0.568308-
DOCK_SCORE_NORM-0.986818-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
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_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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
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_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_STRAIN_DELTA15.263464-
DOCK_STRAIN_DELTA26.905087-
DOCK_STRAIN_DELTA39.563582-
DOCK_STRAIN_DELTA29.357789-
DOCK_STRAIN_DELTA20.043353-
DOCK_STRAIN_DELTA41.769800-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS460.06821221200005Da
FORMULAC22H21ClN2O3S2-
HBA4-
HBD2-
LOGP5.6418200000000045-
MOL_WEIGHT461.00800000000004g/mol
QED_SCORE0.5167752213819962-
ROTATABLE_BONDS5-
TPSA75.27A^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
T14 T14 selection_import_t14 1
native pose available
 1.3244415791256103 -18.014 10 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.5054588274908072 -24.6402 16 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.1280044484273932 -29.6046 18 0.86 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.468377420654051 -18.7227 14 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.5246286595051073 -17.0492 6 0.75 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.404155028206115 -25.0007 17 0.89 - Best 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
653 1.3244415791256103 -0.743307 -18.014 6 15 10 0.67 0.17 0.40 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 29.4 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
642 1.5054588274908072 -0.84976 -24.6402 1 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 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
672 3.1280044484273932 -1.19062 -29.6046 9 21 18 0.86 0.40 0.36 0.45 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 41.8 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
643 3.468377420654051 -0.844482 -18.7227 5 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 26.9 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
661 3.5246286595051073 -0.63605 -17.0492 4 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.0 Open pose
T13 — T13 1 poses · report selection_import_t13
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
667 5.404155028206115 -0.976484 -25.0007 8 18 17 0.89 0.56 0.57 0.57 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 39.6 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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