FAIRMol

Z30538241

ID 1575

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

SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)/N=c2\[nH]ccs2)cc1

Formula: C17H13Cl2N3O3S2 | MW: 442.3490000000001

LogP: 3.8538000000000014 | TPSA: 91.38999999999999

HBA/HBD: 4/2 | RotB: 5

InChIKey: ZMBVGRXWDRAZOC-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Chlorine ×2

Ring system

Benzene ×2 Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.886490-
DOCK_BASE_INTER_RANK-1.060710-
DOCK_BASE_INTER_RANK-1.024420-
DOCK_BASE_INTER_RANK-1.067900-
DOCK_BASE_INTER_RANK-0.963063-
DOCK_BASE_INTER_RANK-0.804700-
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_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK2.188956-
DOCK_FINAL_RANK0.568090-
DOCK_FINAL_RANK4.847673-
DOCK_FINAL_RANK1.954365-
DOCK_FINAL_RANK0.723573-
DOCK_FINAL_RANK-0.061439-
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:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.612488-
DOCK_MAX_CLASH_OVERLAP0.612476-
DOCK_MAX_CLASH_OVERLAP0.612718-
DOCK_MAX_CLASH_OVERLAP0.612388-
DOCK_MAX_CLASH_OVERLAP0.612720-
DOCK_MAX_CLASH_OVERLAP0.612654-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.785228-
DOCK_PRE_RANK-0.113222-
DOCK_PRE_RANK0.540236-
DOCK_PRE_RANK1.917148-
DOCK_PRE_RANK2.157491-
DOCK_PRE_RANK0.677571-
DOCK_PRIMARY_POSE_ID11980-
DOCK_PRIMARY_POSE_ID7192-
DOCK_PRIMARY_POSE_ID7864-
DOCK_PRIMARY_POSE_ID8544-
DOCK_PRIMARY_POSE_ID2463-
DOCK_PRIMARY_POSE_ID5853-
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_t12-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N=c2[nH]ccs2)cc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N=c2[nH]ccs2)cc1-
DOCK_SCORE-19.917200-
DOCK_SCORE-27.734200-
DOCK_SCORE-29.031200-
DOCK_SCORE-25.326100-
DOCK_SCORE-30.219100-
DOCK_SCORE-22.839300-
DOCK_SCORE_INTER-26.002700-
DOCK_SCORE_INTER-28.833400-
DOCK_SCORE_INTER-23.935200-
DOCK_SCORE_INTER-28.639100-
DOCK_SCORE_INTER-21.726900-
DOCK_SCORE_INTER-27.659300-
DOCK_SCORE_INTER_KCAL-6.840334-
DOCK_SCORE_INTER_KCAL-6.606313-
DOCK_SCORE_INTER_KCAL-6.886742-
DOCK_SCORE_INTER_KCAL-6.210641-
DOCK_SCORE_INTER_KCAL-5.716827-
DOCK_SCORE_INTER_KCAL-5.189383-
DOCK_SCORE_INTER_NORM-1.067900-
DOCK_SCORE_INTER_NORM-0.886490-
DOCK_SCORE_INTER_NORM-1.024420-
DOCK_SCORE_INTER_NORM-0.804700-
DOCK_SCORE_INTER_NORM-1.060710-
DOCK_SCORE_INTER_NORM-0.963063-
DOCK_SCORE_INTRA4.018060-
DOCK_SCORE_INTRA3.507270-
DOCK_SCORE_INTRA0.904963-
DOCK_SCORE_INTRA-2.559830-
DOCK_SCORE_INTRA-1.112400-
DOCK_SCORE_INTRA-3.028540-
DOCK_SCORE_INTRA_KCAL0.837697-
DOCK_SCORE_INTRA_KCAL0.959698-
DOCK_SCORE_INTRA_KCAL-0.265692-
DOCK_SCORE_INTRA_KCAL-0.611405-
DOCK_SCORE_INTRA_KCAL0.216147-
DOCK_SCORE_INTRA_KCAL-0.723355-
DOCK_SCORE_INTRA_NORM-0.094809-
DOCK_SCORE_INTRA_NORM0.033517-
DOCK_SCORE_INTRA_NORM-0.041200-
DOCK_SCORE_INTRA_NORM-0.112168-
DOCK_SCORE_INTRA_NORM0.129899-
DOCK_SCORE_INTRA_NORM0.148817-
DOCK_SCORE_KCAL-5.455075-
DOCK_SCORE_KCAL-4.757144-
DOCK_SCORE_KCAL-6.049038-
DOCK_SCORE_KCAL-6.933986-
DOCK_SCORE_KCAL-6.624203-
DOCK_SCORE_KCAL-7.217711-
DOCK_SCORE_NORM-0.938003-
DOCK_SCORE_NORM-1.075230-
DOCK_SCORE_NORM-0.845900-
DOCK_SCORE_NORM-0.737673-
DOCK_SCORE_NORM-1.119230-
DOCK_SCORE_NORM-1.027190-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_FORMULAC17H13Cl2N3O3S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_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_LOGP4.431900-
DOCK_SOURCE_LOGP4.431900-
DOCK_SOURCE_LOGP3.853800-
DOCK_SOURCE_LOGP3.853800-
DOCK_SOURCE_LOGP4.431900-
DOCK_SOURCE_LOGP4.431900-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_MW442.349000-
DOCK_SOURCE_NAMEZ30538241-
DOCK_SOURCE_NAMEZ30538241-
DOCK_SOURCE_NAMEZ30538241-
DOCK_SOURCE_NAMEZ30538241-
DOCK_SOURCE_NAMEZ30538241-
DOCK_SOURCE_NAMEZ30538241-
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_TPSA88.160000-
DOCK_SOURCE_TPSA91.390000-
DOCK_SOURCE_TPSA91.390000-
DOCK_SOURCE_TPSA88.160000-
DOCK_SOURCE_TPSA88.160000-
DOCK_SOURCE_TPSA88.160000-
DOCK_STRAIN_DELTA22.089480-
DOCK_STRAIN_DELTA28.004447-
DOCK_STRAIN_DELTA35.640831-
DOCK_STRAIN_DELTA40.557470-
DOCK_STRAIN_DELTA24.505467-
DOCK_STRAIN_DELTA32.770389-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT18-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT04-
EXACT_MASS440.977538636Da
FORMULAC17H13Cl2N3O3S2-
HBA4-
HBD2-
LOGP3.8538000000000014-
MOL_WEIGHT442.3490000000001g/mol
QED_SCORE0.628922393516993-
ROTATABLE_BONDS5-
TPSA91.38999999999999A^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
 -0.0614391518903218 -19.9172 13 0.68 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.5680903416740758 -29.0312 11 0.52 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.7235725175093064 -22.8393 9 0.69 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.9543646085534971 -30.2191 13 0.72 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.188955985382195 -27.7342 15 0.94 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.84767311009483 -25.3261 16 0.84 - 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
430 -0.0614391518903218 -0.88649 -19.9172 0 15 13 0.68 0.00 0.00 0.00 - no geometry warning; 7 clashes; 2 cofactor-context clashes; high strain Δ 35.6 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
435 0.5680903416740758 -0.963063 -29.0312 4 15 11 0.52 0.14 0.17 0.33 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.1 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
459 0.7235725175093064 -0.8047 -22.8393 5 12 9 0.69 - - - - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.8 Open pose
T11 — T11 1 poses · report selection_import_t11
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
418 1.9543646085534971 -1.02442 -30.2191 4 17 13 0.72 0.40 0.40 0.75 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.0 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
412 2.188955985382195 -1.06071 -27.7342 14 18 15 0.94 0.58 0.50 0.50 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.5 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
414 4.84767311009483 -1.0679 -25.3261 11 21 16 0.84 0.67 0.71 0.71 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.6 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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