FAIRMol

KB_chagas_184

ID 302

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

SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCCc1c[nH]c2ccccc12

Formula: C26H27N3O5S | MW: 493.58500000000026

LogP: 4.947300000000004 | TPSA: 109.52000000000001

HBA/HBD: 5/3 | RotB: 10

InChIKey: IHKXZRDXNHDYGW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Indole Pyrrole Isoindole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.745097-
DOCK_BASE_INTER_RANK-0.810478-
DOCK_BASE_INTER_RANK-0.786031-
DOCK_BASE_INTER_RANK-0.791770-
DOCK_BASE_INTER_RANK-0.845706-
DOCK_BASE_INTER_RANK-0.643396-
DOCK_BASE_INTER_RANK-0.717641-
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_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.907715-
DOCK_FINAL_RANK3.081504-
DOCK_FINAL_RANK3.439951-
DOCK_FINAL_RANK2.105338-
DOCK_FINAL_RANK2.092993-
DOCK_FINAL_RANK3.193391-
DOCK_FINAL_RANK2.477227-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR611-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
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:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635036-
DOCK_MAX_CLASH_OVERLAP0.635026-
DOCK_MAX_CLASH_OVERLAP0.634632-
DOCK_MAX_CLASH_OVERLAP0.634699-
DOCK_MAX_CLASH_OVERLAP0.634862-
DOCK_MAX_CLASH_OVERLAP0.634617-
DOCK_MAX_CLASH_OVERLAP0.635033-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.868916-
DOCK_PRE_RANK2.990677-
DOCK_PRE_RANK3.370650-
DOCK_PRE_RANK2.004403-
DOCK_PRE_RANK2.008860-
DOCK_PRE_RANK3.154888-
DOCK_PRE_RANK2.429112-
DOCK_PRIMARY_POSE_ID185-
DOCK_PRIMARY_POSE_ID1930-
DOCK_PRIMARY_POSE_ID5985-
DOCK_PRIMARY_POSE_ID8015-
DOCK_PRIMARY_POSE_ID11432-
DOCK_PRIMARY_POSE_ID11691-
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_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:THR61;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
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:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU227;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-29.520400-
DOCK_SCORE-22.114700-
DOCK_SCORE-18.157300-
DOCK_SCORE-21.918000-
DOCK_SCORE-24.083700-
DOCK_SCORE-23.143900-
DOCK_SCORE-25.717400-
DOCK_SCORE_INTER-26.078400-
DOCK_SCORE_INTER-28.366700-
DOCK_SCORE_INTER-27.511100-
DOCK_SCORE_INTER-27.711900-
DOCK_SCORE_INTER-29.599700-
DOCK_SCORE_INTER-22.518900-
DOCK_SCORE_INTER-25.117400-
DOCK_SCORE_INTER_KCAL-6.228722-
DOCK_SCORE_INTER_KCAL-6.775273-
DOCK_SCORE_INTER_KCAL-6.570916-
DOCK_SCORE_INTER_KCAL-6.618876-
DOCK_SCORE_INTER_KCAL-7.069770-
DOCK_SCORE_INTER_KCAL-5.378549-
DOCK_SCORE_INTER_KCAL-5.999191-
DOCK_SCORE_INTER_NORM-0.745097-
DOCK_SCORE_INTER_NORM-0.810478-
DOCK_SCORE_INTER_NORM-0.786031-
DOCK_SCORE_INTER_NORM-0.791770-
DOCK_SCORE_INTER_NORM-0.845706-
DOCK_SCORE_INTER_NORM-0.643396-
DOCK_SCORE_INTER_NORM-0.717641-
DOCK_SCORE_INTRA-3.442060-
DOCK_SCORE_INTRA6.252050-
DOCK_SCORE_INTRA9.353780-
DOCK_SCORE_INTRA5.793910-
DOCK_SCORE_INTRA5.516030-
DOCK_SCORE_INTRA-0.630922-
DOCK_SCORE_INTRA-0.599959-
DOCK_SCORE_INTRA_KCAL-0.822122-
DOCK_SCORE_INTRA_KCAL1.493277-
DOCK_SCORE_INTRA_KCAL2.234113-
DOCK_SCORE_INTRA_KCAL1.383852-
DOCK_SCORE_INTRA_KCAL1.317482-
DOCK_SCORE_INTRA_KCAL-0.150693-
DOCK_SCORE_INTRA_KCAL-0.143298-
DOCK_SCORE_INTRA_NORM-0.098345-
DOCK_SCORE_INTRA_NORM0.178630-
DOCK_SCORE_INTRA_NORM0.267251-
DOCK_SCORE_INTRA_NORM0.165540-
DOCK_SCORE_INTRA_NORM0.157601-
DOCK_SCORE_INTRA_NORM-0.018026-
DOCK_SCORE_INTRA_NORM-0.017142-
DOCK_SCORE_KCAL-7.050829-
DOCK_SCORE_KCAL-5.282008-
DOCK_SCORE_KCAL-4.336798-
DOCK_SCORE_KCAL-5.235027-
DOCK_SCORE_KCAL-5.752295-
DOCK_SCORE_KCAL-5.527828-
DOCK_SCORE_KCAL-6.142498-
DOCK_SCORE_NORM-0.843441-
DOCK_SCORE_NORM-0.631848-
DOCK_SCORE_NORM-0.518780-
DOCK_SCORE_NORM-0.626229-
DOCK_SCORE_NORM-0.688105-
DOCK_SCORE_NORM-0.661253-
DOCK_SCORE_NORM-0.734783-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005923-
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_NORM0.000169-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_FORMULAC26H27N3O5S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_LOGP4.947300-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_MW493.585000-
DOCK_SOURCE_NAMEKB_chagas_184-
DOCK_SOURCE_NAMEKB_chagas_184-
DOCK_SOURCE_NAMEZ27831235-
DOCK_SOURCE_NAMEZ27831235-
DOCK_SOURCE_NAMEZ27831235-
DOCK_SOURCE_NAMEZ27831235-
DOCK_SOURCE_NAMEKB_chagas_184-
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_RINGS4.000000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_SOURCE_TPSA109.520000-
DOCK_STRAIN_DELTA28.907468-
DOCK_STRAIN_DELTA52.264072-
DOCK_STRAIN_DELTA43.530811-
DOCK_STRAIN_DELTA56.156858-
DOCK_STRAIN_DELTA49.624152-
DOCK_STRAIN_DELTA28.740645-
DOCK_STRAIN_DELTA33.839938-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT18-
EXACT_MASS493.16714196399994Da
FORMULAC26H27N3O5S-
HBA5-
HBD3-
LOGP4.947300000000004-
MOL_WEIGHT493.58500000000026g/mol
QED_SCORE0.2896813202625477-
ROTATABLE_BONDS10-
TPSA109.52000000000001A^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
T01 T01 selection_import_t01 1
native pose available
 1.9077148525497538 -29.5204 15 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.0929927507669754 -24.0837 15 0.94 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.105337859226899 -21.918 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.4772265687021116 -25.7174 12 0.92 - Best pose
T03 T03 selection_import_t03 2
native pose available
 3.081504104877272 -22.1147 17 0.85 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.193391186143432 -23.1439 6 0.50 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
185 1.9077148525497538 -0.745097 -29.5204 3 17 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 28.9 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
563 2.0929927507669754 -0.845706 -24.0837 10 18 15 0.94 0.50 0.50 0.70 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 49.6 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
567 2.105337859226899 -0.79177 -21.918 3 18 16 0.76 0.29 0.17 0.17 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 56.2 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
170 2.4772265687021116 -0.717641 -25.7174 3 18 12 0.92 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.8 Open pose
T03 — T03 2 poses · report selection_import_t03
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
169 3.081504104877272 -0.810478 -22.1147 5 18 17 0.85 0.57 0.60 0.60 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 52.3 Open pose
575 3.439950612047491 -0.786031 -18.1573 6 19 17 0.85 0.57 0.60 0.60 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 43.5 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
589 3.193391186143432 -0.643396 -23.1439 5 20 6 0.50 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.7 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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