FAIRMol

KB_chagas_167

ID 2148

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

SMILES: CNc1cc(C)[nH+]c([C@H]2CN(C(=O)c3[nH]nc4ccccc34)CCO2)c1

Formula: C19H22N5O2+ | MW: 352.4180000000001

LogP: 1.94082 | TPSA: 84.39

HBA/HBD: 4/2 | RotB: 3

InChIKey: UGGQJFCPEJWJFR-QGZVFWFLSA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Ionizable base Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine Lactam Ether

Ring system

Benzene Pyridine Pyrazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.069210-
DOCK_BASE_INTER_RANK-0.970498-
DOCK_BASE_INTER_RANK-1.310040-
DOCK_BASE_INTER_RANK-1.139830-
DOCK_BASE_INTER_RANK-0.917712-
DOCK_BASE_INTER_RANK-0.801117-
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_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.207797-
DOCK_FINAL_RANK3.123052-
DOCK_FINAL_RANK0.382181-
DOCK_FINAL_RANK4.299520-
DOCK_FINAL_RANK2.785061-
DOCK_FINAL_RANK1.727727-
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:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.627730-
DOCK_MAX_CLASH_OVERLAP0.640718-
DOCK_MAX_CLASH_OVERLAP0.627770-
DOCK_MAX_CLASH_OVERLAP0.640713-
DOCK_MAX_CLASH_OVERLAP0.627790-
DOCK_MAX_CLASH_OVERLAP0.627747-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.142181-
DOCK_PRE_RANK3.050988-
DOCK_PRE_RANK0.309083-
DOCK_PRE_RANK4.227251-
DOCK_PRE_RANK2.743112-
DOCK_PRE_RANK1.692647-
DOCK_PRIMARY_POSE_ID2835-
DOCK_PRIMARY_POSE_ID3544-
DOCK_PRIMARY_POSE_ID4918-
DOCK_PRIMARY_POSE_ID8243-
DOCK_PRIMARY_POSE_ID8986-
DOCK_PRIMARY_POSE_ID11687-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:THR285;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(c1[nH]nc2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCAFFOLDO=C(c1n[nH]c2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCAFFOLDO=C(c1[nH]nc2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCAFFOLDO=C(c1n[nH]c2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCAFFOLDO=C(c1[nH]nc2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCAFFOLDO=C(c1[nH]nc2ccccc12)N1CCOC(c2cccc[nH+]2)C1-
DOCK_SCORE-24.347100-
DOCK_SCORE-23.285700-
DOCK_SCORE-28.263000-
DOCK_SCORE-27.923000-
DOCK_SCORE-23.823500-
DOCK_SCORE-19.782600-
DOCK_SCORE_INTER-27.799400-
DOCK_SCORE_INTER-25.232900-
DOCK_SCORE_INTER-34.061000-
DOCK_SCORE_INTER-29.635500-
DOCK_SCORE_INTER-23.860500-
DOCK_SCORE_INTER-20.829100-
DOCK_SCORE_INTER_KCAL-6.639775-
DOCK_SCORE_INTER_KCAL-6.026777-
DOCK_SCORE_INTER_KCAL-8.135334-
DOCK_SCORE_INTER_KCAL-7.078321-
DOCK_SCORE_INTER_KCAL-5.698985-
DOCK_SCORE_INTER_KCAL-4.974947-
DOCK_SCORE_INTER_NORM-1.069210-
DOCK_SCORE_INTER_NORM-0.970498-
DOCK_SCORE_INTER_NORM-1.310040-
DOCK_SCORE_INTER_NORM-1.139830-
DOCK_SCORE_INTER_NORM-0.917712-
DOCK_SCORE_INTER_NORM-0.801117-
DOCK_SCORE_INTRA3.452290-
DOCK_SCORE_INTRA1.947230-
DOCK_SCORE_INTRA5.798030-
DOCK_SCORE_INTRA1.560630-
DOCK_SCORE_INTRA0.037002-
DOCK_SCORE_INTRA1.046430-
DOCK_SCORE_INTRA_KCAL0.824566-
DOCK_SCORE_INTRA_KCAL0.465088-
DOCK_SCORE_INTRA_KCAL1.384836-
DOCK_SCORE_INTRA_KCAL0.372750-
DOCK_SCORE_INTRA_KCAL0.008838-
DOCK_SCORE_INTRA_KCAL0.249936-
DOCK_SCORE_INTRA_NORM0.132781-
DOCK_SCORE_INTRA_NORM0.074894-
DOCK_SCORE_INTRA_NORM0.223001-
DOCK_SCORE_INTRA_NORM0.060024-
DOCK_SCORE_INTRA_NORM0.001423-
DOCK_SCORE_INTRA_NORM0.040247-
DOCK_SCORE_KCAL-5.815207-
DOCK_SCORE_KCAL-5.561696-
DOCK_SCORE_KCAL-6.750504-
DOCK_SCORE_KCAL-6.669297-
DOCK_SCORE_KCAL-5.690148-
DOCK_SCORE_KCAL-4.724995-
DOCK_SCORE_NORM-0.936426-
DOCK_SCORE_NORM-0.895605-
DOCK_SCORE_NORM-1.087040-
DOCK_SCORE_NORM-1.073960-
DOCK_SCORE_NORM-0.916289-
DOCK_SCORE_NORM-0.760870-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.151898-
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_NORM0.005842-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_FORMULAC19H22N5O2+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_LOGP1.940820-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_MW352.418000-
DOCK_SOURCE_NAMEKB_chagas_167-
DOCK_SOURCE_NAMEKB_chagas_167-
DOCK_SOURCE_NAMEKB_chagas_167-
DOCK_SOURCE_NAMEKB_chagas_167-
DOCK_SOURCE_NAMEKB_chagas_167-
DOCK_SOURCE_NAMEKB_chagas_167-
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_TPSA84.390000-
DOCK_SOURCE_TPSA84.390000-
DOCK_SOURCE_TPSA84.390000-
DOCK_SOURCE_TPSA84.390000-
DOCK_SOURCE_TPSA84.390000-
DOCK_SOURCE_TPSA84.390000-
DOCK_STRAIN_DELTA41.948097-
DOCK_STRAIN_DELTA44.696967-
DOCK_STRAIN_DELTA45.129358-
DOCK_STRAIN_DELTA44.783089-
DOCK_STRAIN_DELTA30.642644-
DOCK_STRAIN_DELTA26.747153-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS352.17680136409Da
FORMULAC19H22N5O2+-
HBA4-
HBD2-
LOGP1.94082-
MOL_WEIGHT352.4180000000001g/mol
QED_SCORE0.754430120178417-
ROTATABLE_BONDS3-
TPSA84.39A^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
 0.38218059275337485 -28.263 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.7277268210081542 -19.7826 8 0.62 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.2077973244492752 -24.3471 10 0.59 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.7850607619818324 -23.8235 8 0.53 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.123051576130239 -23.2857 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.299520092302835 -27.923 13 0.68 - 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
177 0.38218059275337485 -1.31004 -28.263 7 17 13 0.68 0.50 0.40 0.40 - no geometry warning; 9 clashes; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 45.1 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
166 1.7277268210081542 -0.801117 -19.7826 5 14 8 0.62 - - - - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.7 Open pose
T05 — T05 1 poses · report selection_import_t05
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
125 2.2077973244492752 -1.06921 -24.3471 4 14 10 0.59 0.29 0.33 0.40 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 41.9 Open 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
178 2.7850607619818324 -0.917712 -23.8235 7 12 8 0.53 0.17 0.40 0.40 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
T06 — T06 1 poses · report selection_import_t06
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
158 3.123051576130239 -0.970498 -23.2857 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 44.7 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
113 4.299520092302835 -1.13983 -27.923 9 16 13 0.68 0.56 0.71 0.71 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 44.8 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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