FAIRMol

OHD_Leishmania_134

ID 1388

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

SMILES: NC(=O)[C@H]1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3n2)cc1

Formula: C23H29N9O3 | MW: 479.54500000000036

LogP: -0.007999999999998342 | TPSA: 190.47

HBA/HBD: 10/4 | RotB: 9

InChIKey: GGQMXOYQALOJNY-QGZVFWFLSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

Peptide backbone ATP mimic pyrimidine Proline-like ring N-Methyl amide ×2 H-bond acceptor N ×6 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator ×2 Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl ×2 Amide ×2 Primary amine ×3 Alcohol Tertiary amine ×2 Lactam

Ring system

Benzene Pyrimidine Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.614311-
DOCK_BASE_INTER_RANK-1.052970-
DOCK_BASE_INTER_RANK-0.914871-
DOCK_BASE_INTER_RANK-1.005560-
DOCK_BASE_INTER_RANK-1.307170-
DOCK_BASE_INTER_RANK-0.997797-
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_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK4.881716-
DOCK_FINAL_RANK3.349152-
DOCK_FINAL_RANK2.515248-
DOCK_FINAL_RANK0.931819-
DOCK_FINAL_RANK2.388499-
DOCK_FINAL_RANK3.282338-
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:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1791-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
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_MAX_CLASH_OVERLAP0.682115-
DOCK_MAX_CLASH_OVERLAP0.682049-
DOCK_MAX_CLASH_OVERLAP0.682063-
DOCK_MAX_CLASH_OVERLAP0.682139-
DOCK_MAX_CLASH_OVERLAP0.682072-
DOCK_MAX_CLASH_OVERLAP0.682140-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.482588-
DOCK_PRE_RANK3.317518-
DOCK_PRE_RANK0.873643-
DOCK_PRE_RANK4.832149-
DOCK_PRE_RANK2.352620-
DOCK_PRE_RANK3.226675-
DOCK_PRIMARY_POSE_ID11528-
DOCK_PRIMARY_POSE_ID1371-
DOCK_PRIMARY_POSE_ID4079-
DOCK_PRIMARY_POSE_ID12209-
DOCK_PRIMARY_POSE_ID2725-
DOCK_PRIMARY_POSE_ID2046-
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_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:LYS244;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:TYR283;A:VAL237;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU179;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO93;A:THR180;A:THR83;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET183;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:GLN165;C:GLY197;C:GLY229;C:GLY286;C:ILE285;C:ILE288;C:LEU227;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS220;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE339;A:LEU17;A:LYS108;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCC1-
DOCK_SCORE-37.535800-
DOCK_SCORE-33.671900-
DOCK_SCORE-21.785000-
DOCK_SCORE-32.477400-
DOCK_SCORE-29.244400-
DOCK_SCORE-30.369300-
DOCK_SCORE_INTER-36.854100-
DOCK_SCORE_INTER-35.194700-
DOCK_SCORE_INTER-34.922900-
DOCK_SCORE_INTER-21.500900-
DOCK_SCORE_INTER-32.020500-
DOCK_SCORE_INTER-45.751100-
DOCK_SCORE_INTER_KCAL-8.341195-
DOCK_SCORE_INTER_KCAL-8.406113-
DOCK_SCORE_INTER_KCAL-10.927467-
DOCK_SCORE_INTER_KCAL-7.647968-
DOCK_SCORE_INTER_KCAL-5.135404-
DOCK_SCORE_INTER_KCAL-8.802454-
DOCK_SCORE_INTER_NORM-0.914871-
DOCK_SCORE_INTER_NORM-0.997797-
DOCK_SCORE_INTER_NORM-1.307170-
DOCK_SCORE_INTER_NORM-0.614311-
DOCK_SCORE_INTER_NORM-1.052970-
DOCK_SCORE_INTER_NORM-1.005560-
DOCK_SCORE_INTRA4.553630-
DOCK_SCORE_INTRA8.215310-
DOCK_SCORE_INTRA2.776050-
DOCK_SCORE_INTRA-0.284150-
DOCK_SCORE_INTRA2.717330-
DOCK_SCORE_INTRA3.182170-
DOCK_SCORE_INTRA_KCAL1.962194-
DOCK_SCORE_INTRA_KCAL0.663048-
DOCK_SCORE_INTRA_KCAL-0.067868-
DOCK_SCORE_INTRA_KCAL0.649023-
DOCK_SCORE_INTRA_KCAL0.760049-
DOCK_SCORE_INTRA_KCAL1.087616-
DOCK_SCORE_INTRA_NORM0.130104-
DOCK_SCORE_INTRA_NORM0.077638-
DOCK_SCORE_INTRA_NORM0.079316-
DOCK_SCORE_INTRA_NORM-0.008119-
DOCK_SCORE_INTRA_NORM0.234723-
DOCK_SCORE_INTRA_NORM0.090919-
DOCK_SCORE_KCAL-8.965276-
DOCK_SCORE_KCAL-7.253586-
DOCK_SCORE_KCAL-6.984908-
DOCK_SCORE_KCAL-8.042399-
DOCK_SCORE_KCAL-7.757097-
DOCK_SCORE_KCAL-5.203260-
DOCK_SCORE_NORM-0.835555-
DOCK_SCORE_NORM-0.622429-
DOCK_SCORE_NORM-0.962054-
DOCK_SCORE_NORM-1.072450-
DOCK_SCORE_NORM-0.927925-
DOCK_SCORE_NORM-0.867694-
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_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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_FORMULAC23H29N9O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
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_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_LOGP-0.008000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_MW479.545000-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
DOCK_SOURCE_NAMEOHD_Leishmania_134-
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_TPSA190.470000-
DOCK_SOURCE_TPSA190.470000-
DOCK_SOURCE_TPSA190.470000-
DOCK_SOURCE_TPSA190.470000-
DOCK_SOURCE_TPSA190.470000-
DOCK_SOURCE_TPSA190.470000-
DOCK_STRAIN_DELTA37.479258-
DOCK_STRAIN_DELTA34.560750-
DOCK_STRAIN_DELTA38.637650-
DOCK_STRAIN_DELTA25.264045-
DOCK_STRAIN_DELTA27.222770-
DOCK_STRAIN_DELTA24.613638-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT18-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT19-
DOCK_TARGETT03-
DOCK_TARGETT04-
EXACT_MASS479.239335788Da
FORMULAC23H29N9O3-
HBA10-
HBD4-
LOGP-0.007999999999998342-
MOL_WEIGHT479.54500000000036g/mol
QED_SCORE0.32451068074835293-
ROTATABLE_BONDS9-
TPSA190.47A^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
T07 T07 selection_import_t07 1
native pose available
 0.9318185768716343 -37.5358 15 0.79 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.388499099499413 -29.2444 10 0.37 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.5152482222802455 -32.4774 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.282337965943439 -33.6719 17 0.85 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.3491516125816614 -21.785 9 0.69 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.881715648797068 -30.3693 16 0.94 - Best 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
16 0.9318185768716343 -1.30717 -37.5358 9 20 15 0.79 0.83 0.80 0.80 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 38.6 Open pose
T19 — T19 1 poses · report selection_import_t19
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
8 2.388499099499413 -0.914871 -29.2444 13 13 10 0.37 0.33 0.60 0.50 - no geometry warning; 12 clashes; 1 protein clash; 8 cofactor-context clashes; moderate strain Δ 27.2 Open pose
T04 — T04 1 poses · report selection_import_t04
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
13 2.5152482222802455 -1.00556 -32.4774 9 16 12 0.63 0.83 0.80 0.80 - no geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.3 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
16 3.282337965943439 -1.05297 -33.6719 13 22 17 0.85 0.71 0.80 0.80 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.5 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
7 3.3491516125816614 -0.614311 -21.785 9 12 9 0.69 - - - - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 24.6 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
15 4.881715648797068 -0.997797 -30.3693 11 18 16 0.94 0.86 0.83 1.00 - no geometry warning; 14 clashes; 3 protein clashes; 1 severe cofactor-context clash; high strain Δ 34.6 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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