FAIRMol

OHD_Leishmania_477

ID 225

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: COc1cc([C@H]2CC(c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)=NN2C(=O)c2cccnc2)ccc1O

Formula: C29H24ClN5O4 | MW: 541.9950000000002

LogP: 6.084700000000005 | TPSA: 116.15

HBA/HBD: 6/3 | RotB: 6

InChIKey: CWOIDDQYPOMTMD-RUZDIDTESA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×3 Secondary amine ×2 Phenol Lactam Chlorine Urea Aryl ether Imine Ether

Ring system

Benzene ×3 Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.704108-
DOCK_BASE_INTER_RANK-0.710818-
DOCK_BASE_INTER_RANK-0.814208-
DOCK_BASE_INTER_RANK-0.725329-
DOCK_BASE_INTER_RANK-0.628939-
DOCK_BASE_INTER_RANK-0.537960-
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_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.573268-
DOCK_FINAL_RANK2.884676-
DOCK_FINAL_RANK2.297983-
DOCK_FINAL_RANK4.821358-
DOCK_FINAL_RANK1.800544-
DOCK_FINAL_RANK2.927947-
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_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:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1581-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1671-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
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_OVERLAP0.653139-
DOCK_MAX_CLASH_OVERLAP0.653199-
DOCK_MAX_CLASH_OVERLAP0.653205-
DOCK_MAX_CLASH_OVERLAP0.653196-
DOCK_MAX_CLASH_OVERLAP0.653162-
DOCK_MAX_CLASH_OVERLAP0.653173-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.540084-
DOCK_PRE_RANK2.838595-
DOCK_PRE_RANK2.225592-
DOCK_PRE_RANK4.773679-
DOCK_PRE_RANK1.770616-
DOCK_PRE_RANK2.883389-
DOCK_PRIMARY_POSE_ID37-
DOCK_PRIMARY_POSE_ID1388-
DOCK_PRIMARY_POSE_ID4093-
DOCK_PRIMARY_POSE_ID8145-
DOCK_PRIMARY_POSE_ID10181-
DOCK_PRIMARY_POSE_ID11547-
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_t07-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER44;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLU217;A:GLY214;A:LEU208;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG154;A:ARG277;A:ASN327;A:ASP158;A:ASP332;A:CYS328;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY393;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:SER167;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)c1-
DOCK_SCORE-23.810300-
DOCK_SCORE-19.530700-
DOCK_SCORE-25.299100-
DOCK_SCORE-23.862400-
DOCK_SCORE-25.144600-
DOCK_SCORE-17.744500-
DOCK_SCORE_INTER-27.460200-
DOCK_SCORE_INTER-27.721900-
DOCK_SCORE_INTER-31.754100-
DOCK_SCORE_INTER-28.287800-
DOCK_SCORE_INTER-24.528600-
DOCK_SCORE_INTER-20.980400-
DOCK_SCORE_INTER_KCAL-6.558759-
DOCK_SCORE_INTER_KCAL-6.621265-
DOCK_SCORE_INTER_KCAL-7.584340-
DOCK_SCORE_INTER_KCAL-6.756428-
DOCK_SCORE_INTER_KCAL-5.858558-
DOCK_SCORE_INTER_KCAL-5.011085-
DOCK_SCORE_INTER_NORM-0.704108-
DOCK_SCORE_INTER_NORM-0.710818-
DOCK_SCORE_INTER_NORM-0.814208-
DOCK_SCORE_INTER_NORM-0.725329-
DOCK_SCORE_INTER_NORM-0.628939-
DOCK_SCORE_INTER_NORM-0.537960-
DOCK_SCORE_INTRA3.649900-
DOCK_SCORE_INTRA8.191200-
DOCK_SCORE_INTRA6.455020-
DOCK_SCORE_INTRA3.818740-
DOCK_SCORE_INTRA-0.616007-
DOCK_SCORE_INTRA3.235950-
DOCK_SCORE_INTRA_KCAL0.871764-
DOCK_SCORE_INTRA_KCAL1.956435-
DOCK_SCORE_INTRA_KCAL1.541756-
DOCK_SCORE_INTRA_KCAL0.912091-
DOCK_SCORE_INTRA_KCAL-0.147131-
DOCK_SCORE_INTRA_KCAL0.772894-
DOCK_SCORE_INTRA_NORM0.093587-
DOCK_SCORE_INTRA_NORM0.210031-
DOCK_SCORE_INTRA_NORM0.165513-
DOCK_SCORE_INTRA_NORM0.097916-
DOCK_SCORE_INTRA_NORM-0.015795-
DOCK_SCORE_INTRA_NORM0.082973-
DOCK_SCORE_KCAL-5.686995-
DOCK_SCORE_KCAL-4.664830-
DOCK_SCORE_KCAL-6.042589-
DOCK_SCORE_KCAL-5.699439-
DOCK_SCORE_KCAL-6.005687-
DOCK_SCORE_KCAL-4.238203-
DOCK_SCORE_NORM-0.610521-
DOCK_SCORE_NORM-0.500787-
DOCK_SCORE_NORM-0.648695-
DOCK_SCORE_NORM-0.611857-
DOCK_SCORE_NORM-0.644734-
DOCK_SCORE_NORM-0.454986-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.606649-
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_NORM0.015555-
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_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_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
DOCK_SOURCE_FORMULAC29H24ClN5O4-
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_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_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_LOGP6.084700-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_MW541.995000-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
DOCK_SOURCE_NAMEOHD_Leishmania_477-
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_TPSA116.150000-
DOCK_SOURCE_TPSA116.150000-
DOCK_SOURCE_TPSA116.150000-
DOCK_SOURCE_TPSA116.150000-
DOCK_SOURCE_TPSA116.150000-
DOCK_SOURCE_TPSA116.150000-
DOCK_STRAIN_DELTA25.591324-
DOCK_STRAIN_DELTA32.811485-
DOCK_STRAIN_DELTA44.834253-
DOCK_STRAIN_DELTA33.621587-
DOCK_STRAIN_DELTA23.501226-
DOCK_STRAIN_DELTA32.024715-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS541.151681928Da
FORMULAC29H24ClN5O4-
HBA6-
HBD3-
LOGP6.084700000000005-
MOL_WEIGHT541.9950000000002g/mol
QED_SCORE0.2732086841036333-
ROTATABLE_BONDS6-
TPSA116.15A^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
 1.5732684149285006 -23.8103 16 0.76 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.8005443252370026 -25.1446 11 0.92 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.2979834550987546 -25.2991 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.884676074939267 -19.5307 15 0.75 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.9279468816303753 -17.7445 10 0.77 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.821358207898677 -23.8624 10 0.53 - 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
37 1.5732684149285006 -0.704108 -23.8103 2 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 25.6 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
16 1.8005443252370026 -0.628939 -25.1446 3 19 11 0.92 - - - - no geometry warning; 20 clashes; 2 protein contact clashes; moderate strain Δ 23.5 Open 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
30 2.2979834550987546 -0.814208 -25.2991 8 20 12 0.63 0.17 0.20 0.20 - no geometry warning; 17 clashes; 7 protein contact clashes; 2 cofactor-context clashes; high strain Δ 44.8 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
33 2.884676074939267 -0.710818 -19.5307 2 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.8 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
26 2.9279468816303753 -0.53796 -17.7445 5 15 10 0.77 - - - - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.0 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
15 4.821358207898677 -0.725329 -23.8624 12 19 10 0.53 0.11 0.14 0.14 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 33.6 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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