FAIRMol

Z286182030

ID 1721

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

SMILES: NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1

Formula: C13H12BrClN2O4S2 | MW: 439.74

LogP: 2.6918000000000006 | TPSA: 106.32999999999998

HBA/HBD: 4/2 | RotB: 5

InChIKey: MQDUECUFOWTTSE-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Sulfonamide ×2 Bromine Chlorine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.129460-
DOCK_BASE_INTER_RANK-1.105640-
DOCK_BASE_INTER_RANK-1.311190-
DOCK_BASE_INTER_RANK-1.283670-
DOCK_BASE_INTER_RANK-0.924274-
DOCK_BASE_INTER_RANK-1.163130-
DOCK_BASE_INTER_RANK-1.479960-
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_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.749143-
DOCK_FINAL_RANK0.858189-
DOCK_FINAL_RANK0.000169-
DOCK_FINAL_RANK3.265280-
DOCK_FINAL_RANK2.535017-
DOCK_FINAL_RANK2.532329-
DOCK_FINAL_RANK3.265283-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.633075-
DOCK_MAX_CLASH_OVERLAP0.669551-
DOCK_MAX_CLASH_OVERLAP0.712076-
DOCK_MAX_CLASH_OVERLAP0.704497-
DOCK_MAX_CLASH_OVERLAP0.621616-
DOCK_MAX_CLASH_OVERLAP0.621542-
DOCK_MAX_CLASH_OVERLAP0.697987-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.698070-
DOCK_PRE_RANK0.807468-
DOCK_PRE_RANK-0.037777-
DOCK_PRE_RANK3.228060-
DOCK_PRE_RANK2.489412-
DOCK_PRE_RANK2.485683-
DOCK_PRE_RANK3.219993-
DOCK_PRIMARY_POSE_ID2594-
DOCK_PRIMARY_POSE_ID3929-
DOCK_PRIMARY_POSE_ID4610-
DOCK_PRIMARY_POSE_ID5973-
DOCK_PRIMARY_POSE_ID12104-
DOCK_PRIMARY_POSE_ID14139-
DOCK_PRIMARY_POSE_ID14807-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;D:ARG287-
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:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR69-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCORE-21.595500-
DOCK_SCORE-21.518400-
DOCK_SCORE-26.828800-
DOCK_SCORE-26.936500-
DOCK_SCORE-20.177100-
DOCK_SCORE-22.577900-
DOCK_SCORE-30.521800-
DOCK_SCORE_INTER-25.977700-
DOCK_SCORE_INTER-25.429700-
DOCK_SCORE_INTER-30.157400-
DOCK_SCORE_INTER-29.524500-
DOCK_SCORE_INTER-21.258300-
DOCK_SCORE_INTER-26.751900-
DOCK_SCORE_INTER-34.039200-
DOCK_SCORE_INTER_KCAL-6.204670-
DOCK_SCORE_INTER_KCAL-6.073782-
DOCK_SCORE_INTER_KCAL-7.202974-
DOCK_SCORE_INTER_KCAL-7.051809-
DOCK_SCORE_INTER_KCAL-5.077460-
DOCK_SCORE_INTER_KCAL-6.389584-
DOCK_SCORE_INTER_KCAL-8.130127-
DOCK_SCORE_INTER_NORM-1.129460-
DOCK_SCORE_INTER_NORM-1.105640-
DOCK_SCORE_INTER_NORM-1.311190-
DOCK_SCORE_INTER_NORM-1.283670-
DOCK_SCORE_INTER_NORM-0.924274-
DOCK_SCORE_INTER_NORM-1.163130-
DOCK_SCORE_INTER_NORM-1.479960-
DOCK_SCORE_INTRA4.382190-
DOCK_SCORE_INTRA3.911280-
DOCK_SCORE_INTRA3.328670-
DOCK_SCORE_INTRA2.587940-
DOCK_SCORE_INTRA1.081220-
DOCK_SCORE_INTRA4.174090-
DOCK_SCORE_INTRA3.517400-
DOCK_SCORE_INTRA_KCAL1.046669-
DOCK_SCORE_INTRA_KCAL0.934194-
DOCK_SCORE_INTRA_KCAL0.795040-
DOCK_SCORE_INTRA_KCAL0.618119-
DOCK_SCORE_INTRA_KCAL0.258245-
DOCK_SCORE_INTRA_KCAL0.996965-
DOCK_SCORE_INTRA_KCAL0.840117-
DOCK_SCORE_INTRA_NORM0.190530-
DOCK_SCORE_INTRA_NORM0.170056-
DOCK_SCORE_INTRA_NORM0.144725-
DOCK_SCORE_INTRA_NORM0.112519-
DOCK_SCORE_INTRA_NORM0.047010-
DOCK_SCORE_INTRA_NORM0.181482-
DOCK_SCORE_INTRA_NORM0.152931-
DOCK_SCORE_KCAL-5.157999-
DOCK_SCORE_KCAL-5.139584-
DOCK_SCORE_KCAL-6.407952-
DOCK_SCORE_KCAL-6.433675-
DOCK_SCORE_KCAL-4.819220-
DOCK_SCORE_KCAL-5.392641-
DOCK_SCORE_KCAL-7.290010-
DOCK_SCORE_NORM-0.938935-
DOCK_SCORE_NORM-0.935582-
DOCK_SCORE_NORM-1.166470-
DOCK_SCORE_NORM-1.171150-
DOCK_SCORE_NORM-0.877265-
DOCK_SCORE_NORM-0.981646-
DOCK_SCORE_NORM-1.327030-
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_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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
DOCK_SOURCE_FORMULAC13H12BrClN2O4S2-
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_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_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_LOGP2.691800-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_MW439.740000-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_NAMEZ286182030-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_STRAIN_DELTA35.297381-
DOCK_STRAIN_DELTA35.126204-
DOCK_STRAIN_DELTA28.423679-
DOCK_STRAIN_DELTA28.006628-
DOCK_STRAIN_DELTA32.567086-
DOCK_STRAIN_DELTA33.099310-
DOCK_STRAIN_DELTA32.404464-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS437.91103864400003Da
FORMULAC13H12BrClN2O4S2-
HBA4-
HBD2-
LOGP2.6918000000000006-
MOL_WEIGHT439.74g/mol
QED_SCORE0.7466472130333008-
ROTATABLE_BONDS5-
TPSA106.32999999999998A^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
T07 T07 selection_import_t07 1
native pose available
 0.0001686980135924207 -26.8288 15 0.79 - Best pose
T04 T04 selection_import_t04 1
native pose available
 0.7491426789319044 -21.5955 13 0.68 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.8581889703670903 -21.5184 15 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.532328841747823 -22.5779 13 0.93 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.5350167377201838 -20.1771 7 0.54 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.2652800986751 -26.9365 11 0.52 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.2652825576278226 -30.5218 18 0.86 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
547 0.0001686980135924207 -1.31119 -26.8288 7 15 15 0.79 0.50 0.40 0.40 - no geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 28.4 Open 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
561 0.7491426789319044 -1.12946 -21.5955 6 13 13 0.68 0.33 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 35.3 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
543 0.8581889703670903 -1.10564 -21.5184 3 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.1 Open 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
581 2.532328841747823 -1.16313 -22.5779 11 17 13 0.93 0.50 0.56 0.62 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1 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
583 2.5350167377201838 -0.924274 -20.1771 5 13 7 0.54 - - - - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.6 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
555 3.2652800986751 -1.28367 -26.9365 11 15 11 0.52 0.43 0.67 0.67 - no geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.0 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
569 3.2652825576278226 -1.47996 -30.5218 9 19 18 0.86 0.40 0.45 0.45 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.4 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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