FAIRMol

Z55697787

ID 2614

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

SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1

Formula: C22H18Cl2N4O3S | MW: 489.38400000000024

LogP: 5.724280000000003 | TPSA: 102.3

HBA/HBD: 4/2 | RotB: 6

InChIKey: SFJQHCIGMFBGNQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide ×2 Secondary amine ×2 Nitrile Sulfonamide Chlorine ×2 Urea

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.712700-
DOCK_BASE_INTER_RANK-1.004130-
DOCK_BASE_INTER_RANK-0.923649-
DOCK_BASE_INTER_RANK-0.743402-
DOCK_BASE_INTER_RANK-0.675582-
DOCK_BASE_INTER_RANK-0.610102-
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_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.309851-
DOCK_FINAL_RANK0.442692-
DOCK_FINAL_RANK4.060375-
DOCK_FINAL_RANK3.044116-
DOCK_FINAL_RANK1.573377-
DOCK_FINAL_RANK3.446651-
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:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
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_OVERLAP0.667682-
DOCK_MAX_CLASH_OVERLAP0.615636-
DOCK_MAX_CLASH_OVERLAP0.647369-
DOCK_MAX_CLASH_OVERLAP0.615648-
DOCK_MAX_CLASH_OVERLAP0.615642-
DOCK_MAX_CLASH_OVERLAP0.615660-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.257299-
DOCK_PRE_RANK0.421033-
DOCK_PRE_RANK3.998499-
DOCK_PRE_RANK3.012102-
DOCK_PRE_RANK1.528814-
DOCK_PRE_RANK3.391613-
DOCK_PRIMARY_POSE_ID3889-
DOCK_PRIMARY_POSE_ID5251-
DOCK_PRIMARY_POSE_ID8641-
DOCK_PRIMARY_POSE_ID11384-
DOCK_PRIMARY_POSE_ID12065-
DOCK_PRIMARY_POSE_ID13391-
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_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
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:THR184;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG287;A:ARG331;A:CYS375;A:GLY229;A:GLY286;A:GLY376;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-11.583800-
DOCK_SCORE-30.760200-
DOCK_SCORE-20.465300-
DOCK_SCORE-21.407400-
DOCK_SCORE-18.734400-
DOCK_SCORE-13.360100-
DOCK_SCORE_INTER-22.806400-
DOCK_SCORE_INTER-32.132000-
DOCK_SCORE_INTER-29.556800-
DOCK_SCORE_INTER-23.788900-
DOCK_SCORE_INTER-21.618600-
DOCK_SCORE_INTER-19.523300-
DOCK_SCORE_INTER_KCAL-5.447217-
DOCK_SCORE_INTER_KCAL-7.674600-
DOCK_SCORE_INTER_KCAL-7.059523-
DOCK_SCORE_INTER_KCAL-5.681884-
DOCK_SCORE_INTER_KCAL-5.163516-
DOCK_SCORE_INTER_KCAL-4.663062-
DOCK_SCORE_INTER_NORM-0.712700-
DOCK_SCORE_INTER_NORM-1.004130-
DOCK_SCORE_INTER_NORM-0.923649-
DOCK_SCORE_INTER_NORM-0.743402-
DOCK_SCORE_INTER_NORM-0.675582-
DOCK_SCORE_INTER_NORM-0.610102-
DOCK_SCORE_INTRA6.311980-
DOCK_SCORE_INTRA1.371800-
DOCK_SCORE_INTRA9.091430-
DOCK_SCORE_INTRA2.381500-
DOCK_SCORE_INTRA2.884260-
DOCK_SCORE_INTRA6.163200-
DOCK_SCORE_INTRA_KCAL1.507591-
DOCK_SCORE_INTRA_KCAL0.327649-
DOCK_SCORE_INTRA_KCAL2.171452-
DOCK_SCORE_INTRA_KCAL0.568812-
DOCK_SCORE_INTRA_KCAL0.688894-
DOCK_SCORE_INTRA_KCAL1.472056-
DOCK_SCORE_INTRA_NORM0.197250-
DOCK_SCORE_INTRA_NORM0.042869-
DOCK_SCORE_INTRA_NORM0.284107-
DOCK_SCORE_INTRA_NORM0.074422-
DOCK_SCORE_INTRA_NORM0.090133-
DOCK_SCORE_INTRA_NORM0.192600-
DOCK_SCORE_KCAL-2.766744-
DOCK_SCORE_KCAL-7.346951-
DOCK_SCORE_KCAL-4.888055-
DOCK_SCORE_KCAL-5.113072-
DOCK_SCORE_KCAL-4.474637-
DOCK_SCORE_KCAL-3.191006-
DOCK_SCORE_NORM-0.361995-
DOCK_SCORE_NORM-0.961256-
DOCK_SCORE_NORM-0.639542-
DOCK_SCORE_NORM-0.668980-
DOCK_SCORE_NORM-0.585449-
DOCK_SCORE_NORM-0.417502-
DOCK_SCORE_RESTR4.910570-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.153455-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
DOCK_SOURCE_FORMULAC22H18Cl2N4O3S-
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_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_LOGP5.724280-
DOCK_SOURCE_LOGP5.724280-
DOCK_SOURCE_LOGP5.724280-
DOCK_SOURCE_LOGP5.724280-
DOCK_SOURCE_LOGP5.724280-
DOCK_SOURCE_LOGP5.724280-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_MW489.384000-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_NAMEZ55697787-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.300000-
DOCK_SOURCE_TPSA102.300000-
DOCK_SOURCE_TPSA102.300000-
DOCK_SOURCE_TPSA102.300000-
DOCK_SOURCE_TPSA102.300000-
DOCK_SOURCE_TPSA102.300000-
DOCK_STRAIN_DELTA36.010258-
DOCK_STRAIN_DELTA17.372151-
DOCK_STRAIN_DELTA40.305017-
DOCK_STRAIN_DELTA24.856569-
DOCK_STRAIN_DELTA32.027362-
DOCK_STRAIN_DELTA37.187124-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS488.047666796Da
FORMULAC22H18Cl2N4O3S-
HBA4-
HBD2-
LOGP5.724280000000003-
MOL_WEIGHT489.38400000000024g/mol
QED_SCORE0.4621001381402845-
ROTATABLE_BONDS6-
TPSA102.3A^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
T08 T08 selection_import_t08 1
native pose available
 0.44269170806396874 -30.7602 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.5733765538674693 -18.7344 9 0.69 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.309850622994656 -11.5838 17 0.81 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.0441164591847025 -21.4074 11 0.92 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.446651160020602 -13.3601 6 0.75 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.060375456898433 -20.4653 15 0.79 - Best 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
510 0.44269170806396874 -1.00413 -30.7602 4 15 13 0.68 0.33 0.40 0.40 - no geometry warning; 12 clashes; 1 protein contact clash; 3 cofactor-context clashes 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
544 1.5733765538674693 -0.675582 -18.7344 3 12 9 0.69 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 32.0 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
503 2.309850622994656 -0.7127 -11.5838 2 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 36.0 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
541 3.0441164591847025 -0.743402 -21.4074 6 19 11 0.92 1.00 1.00 1.00 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.9 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
512 3.446651160020602 -0.610102 -13.3601 4 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.2 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
511 4.060375456898433 -0.923649 -20.4653 9 21 15 0.79 0.11 0.14 0.29 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…