FAIRMol

OHD_TB2019_1

ID 341

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

SMILES: O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H](O)CO

Formula: C19H16BrN3O4 | MW: 430.2580000000001

LogP: 2.311900000000001 | TPSA: 103.18

HBA/HBD: 6/4 | RotB: 4

InChIKey: BVWCPPBBYIDQHX-LSGPFPFOSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended) Polyol Metal chelator

Functional group

Carbonyl Amide Secondary amine ×2 Alcohol ×2 Lactam Bromine Enone Imine Alkene

Ring system

Benzene ×2 Indoline ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.026250-
DOCK_BASE_INTER_RANK-0.971648-
DOCK_BASE_INTER_RANK-1.046030-
DOCK_BASE_INTER_RANK-1.198770-
DOCK_BASE_INTER_RANK-0.979011-
DOCK_BASE_INTER_RANK-0.832971-
DOCK_BASE_INTER_RANK-0.893906-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.045967-
DOCK_FINAL_RANK3.027762-
DOCK_FINAL_RANK1.689556-
DOCK_FINAL_RANK-0.030516-
DOCK_FINAL_RANK1.950719-
DOCK_FINAL_RANK2.502579-
DOCK_FINAL_RANK3.552837-
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:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP451-
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:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
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:VAL441-
DOCK_IFP::B:VAL491-
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_OVERLAP0.643083-
DOCK_MAX_CLASH_OVERLAP0.643163-
DOCK_MAX_CLASH_OVERLAP0.643168-
DOCK_MAX_CLASH_OVERLAP0.643144-
DOCK_MAX_CLASH_OVERLAP0.643157-
DOCK_MAX_CLASH_OVERLAP0.643197-
DOCK_MAX_CLASH_OVERLAP0.643209-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.014519-
DOCK_PRE_RANK2.999816-
DOCK_PRE_RANK1.668354-
DOCK_PRE_RANK-0.055726-
DOCK_PRE_RANK1.923743-
DOCK_PRE_RANK2.482226-
DOCK_PRE_RANK3.522410-
DOCK_PRIMARY_POSE_ID55-
DOCK_PRIMARY_POSE_ID723-
DOCK_PRIMARY_POSE_ID1399-
DOCK_PRIMARY_POSE_ID4789-
DOCK_PRIMARY_POSE_ID5458-
DOCK_PRIMARY_POSE_ID12926-
DOCK_PRIMARY_POSE_ID13587-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;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:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:MET393;A:PHE396;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:ASP45;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46;B:VAL44-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCAFFOLDN=C1C(=C2C(=O)Nc3ccccc32)Nc2ccccc21-
DOCK_SCORE-26.334000-
DOCK_SCORE-24.260200-
DOCK_SCORE-29.292600-
DOCK_SCORE-34.747000-
DOCK_SCORE-26.212800-
DOCK_SCORE-22.412400-
DOCK_SCORE-24.871100-
DOCK_SCORE_INTER-27.708800-
DOCK_SCORE_INTER-26.234500-
DOCK_SCORE_INTER-28.242700-
DOCK_SCORE_INTER-32.366800-
DOCK_SCORE_INTER-26.433300-
DOCK_SCORE_INTER-22.490200-
DOCK_SCORE_INTER-24.135500-
DOCK_SCORE_INTER_KCAL-6.618136-
DOCK_SCORE_INTER_KCAL-6.266005-
DOCK_SCORE_INTER_KCAL-6.745656-
DOCK_SCORE_INTER_KCAL-7.730681-
DOCK_SCORE_INTER_KCAL-6.313488-
DOCK_SCORE_INTER_KCAL-5.371694-
DOCK_SCORE_INTER_KCAL-5.764668-
DOCK_SCORE_INTER_NORM-1.026250-
DOCK_SCORE_INTER_NORM-0.971648-
DOCK_SCORE_INTER_NORM-1.046030-
DOCK_SCORE_INTER_NORM-1.198770-
DOCK_SCORE_INTER_NORM-0.979011-
DOCK_SCORE_INTER_NORM-0.832971-
DOCK_SCORE_INTER_NORM-0.893906-
DOCK_SCORE_INTRA1.374770-
DOCK_SCORE_INTRA1.974250-
DOCK_SCORE_INTRA-1.049920-
DOCK_SCORE_INTRA-2.380150-
DOCK_SCORE_INTRA0.220529-
DOCK_SCORE_INTRA0.077786-
DOCK_SCORE_INTRA-0.735653-
DOCK_SCORE_INTRA_KCAL0.328358-
DOCK_SCORE_INTRA_KCAL0.471542-
DOCK_SCORE_INTRA_KCAL-0.250769-
DOCK_SCORE_INTRA_KCAL-0.568489-
DOCK_SCORE_INTRA_KCAL0.052672-
DOCK_SCORE_INTRA_KCAL0.018579-
DOCK_SCORE_INTRA_KCAL-0.175708-
DOCK_SCORE_INTRA_NORM0.050917-
DOCK_SCORE_INTRA_NORM0.073120-
DOCK_SCORE_INTRA_NORM-0.038886-
DOCK_SCORE_INTRA_NORM-0.088154-
DOCK_SCORE_INTRA_NORM0.008168-
DOCK_SCORE_INTRA_NORM0.002881-
DOCK_SCORE_INTRA_NORM-0.027246-
DOCK_SCORE_KCAL-6.289771-
DOCK_SCORE_KCAL-5.794452-
DOCK_SCORE_KCAL-6.996420-
DOCK_SCORE_KCAL-8.299182-
DOCK_SCORE_KCAL-6.260822-
DOCK_SCORE_KCAL-5.353112-
DOCK_SCORE_KCAL-5.940363-
DOCK_SCORE_NORM-0.975333-
DOCK_SCORE_NORM-0.898528-
DOCK_SCORE_NORM-1.084910-
DOCK_SCORE_NORM-1.286930-
DOCK_SCORE_NORM-0.970843-
DOCK_SCORE_NORM-0.830090-
DOCK_SCORE_NORM-0.921152-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_FORMULAC19H16BrN3O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_LOGP2.311900-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_MW430.258000-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
DOCK_SOURCE_NAMEOHD_TB2019_1-
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_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_SOURCE_TPSA103.180000-
DOCK_STRAIN_DELTA24.494442-
DOCK_STRAIN_DELTA22.154177-
DOCK_STRAIN_DELTA16.987256-
DOCK_STRAIN_DELTA20.180312-
DOCK_STRAIN_DELTA21.469795-
DOCK_STRAIN_DELTA16.253380-
DOCK_STRAIN_DELTA23.830892-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS429.032418092Da
FORMULAC19H16BrN3O4-
HBA6-
HBD4-
LOGP2.311900000000001-
MOL_WEIGHT430.2580000000001g/mol
QED_SCORE0.44059241782589204-
ROTATABLE_BONDS4-
TPSA103.18A^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
 -0.030515709128067177 -34.747 15 0.79 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.6895562317880846 -29.2926 14 0.70 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9507185505028426 -26.2128 17 0.81 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.0459669774127516 -26.334 15 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.5025793028420766 -22.4124 6 0.75 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.027762445054875 -24.2602 15 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.5528368927609004 -24.8711 11 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
48 -0.030515709128067177 -1.19877 -34.747 2 16 15 0.79 0.00 0.00 0.40 - no geometry warning; 9 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 20.2 Open pose
T03 — T03 1 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
44 1.6895562317880846 -1.04603 -29.2926 5 17 14 0.70 0.14 0.20 0.20 - no geometry warning; 7 clashes; 1 protein clash 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
40 1.9507185505028426 -0.979011 -26.2128 4 20 17 0.81 0.14 0.33 0.33 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 21.5 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
55 2.0459669774127516 -1.02625 -26.334 6 17 15 0.71 0.20 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 24.5 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
47 2.5025793028420766 -0.832971 -22.4124 6 9 6 0.75 0.50 1.00 1.00 - no geometry warning; 8 clashes; 1 protein clash 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
45 3.027762445054875 -0.971648 -24.2602 5 20 15 0.71 0.20 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 22.2 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
29 3.5528368927609004 -0.893906 -24.8711 12 17 11 0.79 0.33 0.33 0.38 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.8 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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