FAIRMol

OHD_ACDS_44

ID 150

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

SMILES: O=C(NCC(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12)c1ccco1

Formula: C23H17Br2N3O2 | MW: 527.2160000000001

LogP: 6.329100000000003 | TPSA: 73.82

HBA/HBD: 2/3 | RotB: 5

InChIKey: VMPACYLWPOLDNB-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Bromine ×2

Ring system

Benzene ×2 Indole ×2 Furan Pyrrole ×2 Isoindole ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.870975-
DOCK_BASE_INTER_RANK-0.957408-
DOCK_BASE_INTER_RANK-0.817090-
DOCK_BASE_INTER_RANK-0.913370-
DOCK_BASE_INTER_RANK-0.838203-
DOCK_BASE_INTER_RANK-0.918624-
DOCK_BASE_INTER_RANK-0.801607-
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_COUNT6.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK1.680507-
DOCK_FINAL_RANK3.647090-
DOCK_FINAL_RANK1.654223-
DOCK_FINAL_RANK1.245240-
DOCK_FINAL_RANK3.323047-
DOCK_FINAL_RANK1.977978-
DOCK_FINAL_RANK0.525452-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.636070-
DOCK_MAX_CLASH_OVERLAP0.636126-
DOCK_MAX_CLASH_OVERLAP0.636139-
DOCK_MAX_CLASH_OVERLAP0.636072-
DOCK_MAX_CLASH_OVERLAP0.636167-
DOCK_MAX_CLASH_OVERLAP0.636008-
DOCK_MAX_CLASH_OVERLAP0.636055-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.625057-
DOCK_PRE_RANK1.956719-
DOCK_PRE_RANK1.658263-
DOCK_PRE_RANK1.225922-
DOCK_PRE_RANK0.508761-
DOCK_PRE_RANK3.307271-
DOCK_PRE_RANK1.640060-
DOCK_PRIMARY_POSE_ID1351-
DOCK_PRIMARY_POSE_ID10838-
DOCK_PRIMARY_POSE_ID9478-
DOCK_PRIMARY_POSE_ID8806-
DOCK_PRIMARY_POSE_ID671-
DOCK_PRIMARY_POSE_ID6089-
DOCK_PRIMARY_POSE_ID10161-
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_t16-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASP71;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP233;A:ASP332;A:GLU274;A:GLY235;A:GLY236;A:HIS197;A:LYS69;A:PHE170;A:PHE196;A:PRO113;A:SER195;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:THR21;A:THR285-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccco1-
DOCK_SCORE-24.470800-
DOCK_SCORE-23.206000-
DOCK_SCORE-25.248000-
DOCK_SCORE-25.153300-
DOCK_SCORE-24.789600-
DOCK_SCORE-21.836000-
DOCK_SCORE-21.944600-
DOCK_SCORE_INTER-26.129300-
DOCK_SCORE_INTER-27.401100-
DOCK_SCORE_INTER-27.558700-
DOCK_SCORE_INTER-25.146100-
DOCK_SCORE_INTER-28.722200-
DOCK_SCORE_INTER-24.512700-
DOCK_SCORE_INTER-24.048200-
DOCK_SCORE_INTER_KCAL-6.240879-
DOCK_SCORE_INTER_KCAL-6.544643-
DOCK_SCORE_INTER_KCAL-5.854760-
DOCK_SCORE_INTER_KCAL-5.743816-
DOCK_SCORE_INTER_KCAL-6.582285-
DOCK_SCORE_INTER_KCAL-6.006045-
DOCK_SCORE_INTER_KCAL-6.860183-
DOCK_SCORE_INTER_NORM-0.817090-
DOCK_SCORE_INTER_NORM-0.957408-
DOCK_SCORE_INTER_NORM-0.918624-
DOCK_SCORE_INTER_NORM-0.913370-
DOCK_SCORE_INTER_NORM-0.870975-
DOCK_SCORE_INTER_NORM-0.801607-
DOCK_SCORE_INTER_NORM-0.838203-
DOCK_SCORE_INTRA2.103630-
DOCK_SCORE_INTRA3.568890-
DOCK_SCORE_INTRA1.339700-
DOCK_SCORE_INTRA2.310700-
DOCK_SCORE_INTRA2.676690-
DOCK_SCORE_INTRA2.930270-
DOCK_SCORE_INTRA1.940100-
DOCK_SCORE_INTRA_KCAL0.463385-
DOCK_SCORE_INTRA_KCAL0.319982-
DOCK_SCORE_INTRA_KCAL0.639317-
DOCK_SCORE_INTRA_KCAL0.699883-
DOCK_SCORE_INTRA_KCAL0.852415-
DOCK_SCORE_INTRA_KCAL0.502444-
DOCK_SCORE_INTRA_KCAL0.551901-
DOCK_SCORE_INTRA_NORM0.118963-
DOCK_SCORE_INTRA_NORM0.070121-
DOCK_SCORE_INTRA_NORM0.044657-
DOCK_SCORE_INTRA_NORM0.064670-
DOCK_SCORE_INTRA_NORM0.089223-
DOCK_SCORE_INTRA_NORM0.077023-
DOCK_SCORE_INTRA_NORM0.097676-
DOCK_SCORE_KCAL-5.844753-
DOCK_SCORE_KCAL-6.007765-
DOCK_SCORE_KCAL-6.030384-
DOCK_SCORE_KCAL-5.241380-
DOCK_SCORE_KCAL-5.920897-
DOCK_SCORE_KCAL-5.542660-
DOCK_SCORE_KCAL-5.215441-
DOCK_SCORE_NORM-0.815694-
DOCK_SCORE_NORM-0.727868-
DOCK_SCORE_NORM-0.838445-
DOCK_SCORE_NORM-0.841601-
DOCK_SCORE_NORM-0.773533-
DOCK_SCORE_NORM-0.826319-
DOCK_SCORE_NORM-0.731486-
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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_FORMULAC23H17Br2N3O2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
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_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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_LOGP6.329100-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_MW527.216000-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_NAMEOHD_ACDS_44-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_SOURCE_TPSA73.820000-
DOCK_STRAIN_DELTA10.015910-
DOCK_STRAIN_DELTA17.857410-
DOCK_STRAIN_DELTA12.786773-
DOCK_STRAIN_DELTA17.035826-
DOCK_STRAIN_DELTA17.683907-
DOCK_STRAIN_DELTA15.327296-
DOCK_STRAIN_DELTA11.826201-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT02-
DOCK_TARGETT15-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT01-
EXACT_MASS524.9687509839999Da
FORMULAC23H17Br2N3O2-
HBA2-
HBD3-
LOGP6.329100000000003-
MOL_WEIGHT527.2160000000001g/mol
QED_SCORE0.25015319704534483-
ROTATABLE_BONDS5-
TPSA73.82A^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
 0.525452057697768 -21.9446 8 0.53 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.2452403104088678 -24.4708 20 0.95 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.654222623131364 -25.248 19 0.90 - Best pose
T13 T13 selection_import_t13 1
native pose available
 1.6805072898158524 -25.1533 12 0.63 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.9779781356169357 -24.7896 19 0.90 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.3230474842728452 -21.836 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.6470904213179978 -23.206 13 1.00 - 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
670 0.525452057697768 -0.801607 -21.9446 5 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 8 clashes; 2 protein contact clashes Open 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
671 1.2452403104088678 -0.91337 -24.4708 6 21 20 0.95 0.60 0.60 0.60 - no geometry warning; 10 clashes; 6 protein contact clashes 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
671 1.654222623131364 -0.918624 -25.248 2 20 19 0.90 0.14 0.17 0.17 - no geometry warning; 6 clashes; 1 protein clash 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
676 1.6805072898158524 -0.957408 -25.1533 5 20 12 0.63 0.11 0.14 0.14 - no geometry warning; 10 clashes; 9 protein contact clashes 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
673 1.9779781356169357 -0.870975 -24.7896 2 19 19 0.90 0.20 0.20 0.20 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T16 — T16 1 poses · report selection_import_t16
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
673 3.3230474842728452 -0.81709 -21.836 6 15 7 0.58 - - - - no geometry warning; 6 clashes; 2 protein clashes Open pose
T15 — T15 1 poses · report selection_import_t15
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
675 3.6470904213179978 -0.838203 -23.206 6 17 13 1.00 - - - - no geometry warning; 9 clashes; 3 protein clashes 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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