FAIRMol

OHD_Leishmania_257

ID 703

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

SMILES: C[NH2+]CCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Cl)cc23)-c2ccc(Cl)cc21

Formula: C21H21Cl2N4O2+ | MW: 432.3310000000002

LogP: 2.340200000000002 | TPSA: 81.81

HBA/HBD: 2/3 | RotB: 5

InChIKey: QXUWAKBBBRGFDW-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×2 Retro-amide P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Chlorine ×2

Ring system

Benzene ×2 Indole Pyrrole Isoindole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.887143-
DOCK_BASE_INTER_RANK-1.098810-
DOCK_BASE_INTER_RANK-0.816191-
DOCK_BASE_INTER_RANK-0.816316-
DOCK_BASE_INTER_RANK-0.776180-
DOCK_BASE_INTER_RANK-1.138820-
DOCK_BASE_INTER_RANK-1.138490-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.737295-
DOCK_FINAL_RANK0.957935-
DOCK_FINAL_RANK2.078264-
DOCK_FINAL_RANK3.576103-
DOCK_FINAL_RANK2.901744-
DOCK_FINAL_RANK5.141800-
DOCK_FINAL_RANK5.142493-
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:ALA241-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:ALA2681-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.635973-
DOCK_MAX_CLASH_OVERLAP0.635904-
DOCK_MAX_CLASH_OVERLAP0.635911-
DOCK_MAX_CLASH_OVERLAP0.635959-
DOCK_MAX_CLASH_OVERLAP0.635937-
DOCK_MAX_CLASH_OVERLAP0.635988-
DOCK_MAX_CLASH_OVERLAP0.635946-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK0.687227-
DOCK_PRE_RANK0.891631-
DOCK_PRE_RANK2.018840-
DOCK_PRE_RANK3.514117-
DOCK_PRE_RANK2.830558-
DOCK_PRE_RANK5.067913-
DOCK_PRE_RANK5.067888-
DOCK_PRIMARY_POSE_ID695-
DOCK_PRIMARY_POSE_ID4822-
DOCK_PRIMARY_POSE_ID6838-
DOCK_PRIMARY_POSE_ID10853-
DOCK_PRIMARY_POSE_ID14246-
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_t02-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:ALA268;D:HIS267-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS222;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS428;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCAFFOLDO=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1-
DOCK_SCORE-22.999500-
DOCK_SCORE-29.623500-
DOCK_SCORE-23.561300-
DOCK_SCORE-23.644100-
DOCK_SCORE-21.733800-
DOCK_SCORE-34.438500-
DOCK_SCORE-34.386600-
DOCK_SCORE_INTER-25.727100-
DOCK_SCORE_INTER-31.865400-
DOCK_SCORE_INTER-23.669600-
DOCK_SCORE_INTER-23.673200-
DOCK_SCORE_INTER-22.509200-
DOCK_SCORE_INTER-33.025700-
DOCK_SCORE_INTER-33.016300-
DOCK_SCORE_INTER_KCAL-6.144815-
DOCK_SCORE_INTER_KCAL-7.610923-
DOCK_SCORE_INTER_KCAL-5.653389-
DOCK_SCORE_INTER_KCAL-5.654249-
DOCK_SCORE_INTER_KCAL-5.376232-
DOCK_SCORE_INTER_KCAL-7.888056-
DOCK_SCORE_INTER_KCAL-7.885811-
DOCK_SCORE_INTER_NORM-0.887143-
DOCK_SCORE_INTER_NORM-1.098810-
DOCK_SCORE_INTER_NORM-0.816191-
DOCK_SCORE_INTER_NORM-0.816316-
DOCK_SCORE_INTER_NORM-0.776180-
DOCK_SCORE_INTER_NORM-1.138820-
DOCK_SCORE_INTER_NORM-1.138490-
DOCK_SCORE_INTRA2.727640-
DOCK_SCORE_INTRA2.241970-
DOCK_SCORE_INTRA0.108207-
DOCK_SCORE_INTRA0.029027-
DOCK_SCORE_INTRA0.775415-
DOCK_SCORE_INTRA-1.412810-
DOCK_SCORE_INTRA-1.370310-
DOCK_SCORE_INTRA_KCAL0.651486-
DOCK_SCORE_INTRA_KCAL0.535486-
DOCK_SCORE_INTRA_KCAL0.025845-
DOCK_SCORE_INTRA_KCAL0.006933-
DOCK_SCORE_INTRA_KCAL0.185205-
DOCK_SCORE_INTRA_KCAL-0.337444-
DOCK_SCORE_INTRA_KCAL-0.327293-
DOCK_SCORE_INTRA_NORM0.094057-
DOCK_SCORE_INTRA_NORM0.077309-
DOCK_SCORE_INTRA_NORM0.003731-
DOCK_SCORE_INTRA_NORM0.001001-
DOCK_SCORE_INTRA_NORM0.026738-
DOCK_SCORE_INTRA_NORM-0.048718-
DOCK_SCORE_INTRA_NORM-0.047252-
DOCK_SCORE_KCAL-5.493339-
DOCK_SCORE_KCAL-7.075454-
DOCK_SCORE_KCAL-5.627522-
DOCK_SCORE_KCAL-5.647299-
DOCK_SCORE_KCAL-5.191031-
DOCK_SCORE_KCAL-8.225498-
DOCK_SCORE_KCAL-8.213102-
DOCK_SCORE_NORM-0.793086-
DOCK_SCORE_NORM-1.021500-
DOCK_SCORE_NORM-0.812460-
DOCK_SCORE_NORM-0.815315-
DOCK_SCORE_NORM-0.749441-
DOCK_SCORE_NORM-1.187530-
DOCK_SCORE_NORM-1.185750-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
DOCK_SOURCE_FORMULAC21H21Cl2N4O2+-
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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_LOGP2.340200-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_MW432.331000-
DOCK_SOURCE_NAMEOHD_Leishmania_257-
DOCK_SOURCE_NAMEOHD_TB2023_29-
DOCK_SOURCE_NAMEOHD_Leishmania_257-
DOCK_SOURCE_NAMEOHD_TB2023_29-
DOCK_SOURCE_NAMEOHD_Leishmania_257-
DOCK_SOURCE_NAMEOHD_TB2023_29-
DOCK_SOURCE_NAMEOHD_Leishmania_257-
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_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_SOURCE_TPSA81.810000-
DOCK_STRAIN_DELTA34.807046-
DOCK_STRAIN_DELTA42.245876-
DOCK_STRAIN_DELTA39.205105-
DOCK_STRAIN_DELTA40.354138-
DOCK_STRAIN_DELTA44.328614-
DOCK_STRAIN_DELTA45.457816-
DOCK_STRAIN_DELTA45.756004-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT22-
DOCK_TARGETT22-
EXACT_MASS431.10360769209Da
FORMULAC21H21Cl2N4O2+-
HBA2-
HBD3-
LOGP2.340200000000002-
MOL_WEIGHT432.3310000000002g/mol
QED_SCORE0.5413780500863059-
ROTATABLE_BONDS5-
TPSA81.81A^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
T02 T02 selection_import_t02 1
native pose available
 0.7372946589621501 -22.9995 18 0.86 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.9579349200817716 -29.6235 13 0.68 - Best pose
T11 T11 selection_import_t11 2
native pose available
 2.0782640243944894 -23.5613 10 0.56 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.9017440946503426 -21.7338 10 0.83 - Best pose
T22 T22 selection_import_t22 2
native pose available
 5.141799551706835 -34.4385 10 0.48 - Best 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
17 0.7372946589621501 -0.887143 -22.9995 2 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 34.8 Open 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
81 0.9579349200817716 -1.09881 -29.6235 3 19 13 0.68 0.17 0.20 0.20 - no geometry warning; 10 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 42.2 Open pose
T11 — T11 2 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
19 2.0782640243944894 -0.816191 -23.5613 3 10 10 0.56 0.60 0.60 0.75 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.2 Open pose
64 3.576103347097307 -0.816316 -23.6441 3 10 10 0.56 0.60 0.60 0.75 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 40.4 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
10 2.9017440946503426 -0.77618 -21.7338 3 18 10 0.83 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.3 Open pose
T22 — T22 2 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
44 5.141799551706835 -1.13882 -34.4385 10 19 10 0.48 0.33 0.36 0.36 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 45.5 Open pose
8 5.142493142434532 -1.13849 -34.3866 10 19 10 0.48 0.33 0.36 0.36 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 45.8 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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