FAIRMol

OHD_MAC_57

ID 1200

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

SMILES: Oc1ccc(Cl)cc1/C=N/Nc1ncnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12

Formula: C20H13ClF3N7O2 | MW: 475.81800000000015

LogP: 4.867000000000003 | TPSA: 117.44000000000001

HBA/HBD: 9/3 | RotB: 6

InChIKey: SRVLLDPKFIZGMF-JBQSXSRFSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol Trifluoromethyl Chlorine Fluorine ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.822861-
DOCK_BASE_INTER_RANK-0.856150-
DOCK_BASE_INTER_RANK-0.747743-
DOCK_BASE_INTER_RANK-0.687364-
DOCK_BASE_INTER_RANK-0.676669-
DOCK_BASE_INTER_RANK-0.696111-
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_COUNT12.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.848148-
DOCK_FINAL_RANK4.948775-
DOCK_FINAL_RANK4.590233-
DOCK_FINAL_RANK3.415758-
DOCK_FINAL_RANK3.989969-
DOCK_FINAL_RANK3.329596-
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:ALA151-
DOCK_IFP::A:ALA181-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR171-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
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_OVERLAP0.679374-
DOCK_MAX_CLASH_OVERLAP0.676545-
DOCK_MAX_CLASH_OVERLAP0.692255-
DOCK_MAX_CLASH_OVERLAP0.680520-
DOCK_MAX_CLASH_OVERLAP0.676571-
DOCK_MAX_CLASH_OVERLAP0.680533-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.802126-
DOCK_PRE_RANK4.883757-
DOCK_PRE_RANK4.529209-
DOCK_PRE_RANK3.374247-
DOCK_PRE_RANK3.951597-
DOCK_PRE_RANK3.272648-
DOCK_PRIMARY_POSE_ID1756-
DOCK_PRIMARY_POSE_ID3027-
DOCK_PRIMARY_POSE_ID6414-
DOCK_PRIMARY_POSE_ID9170-
DOCK_PRIMARY_POSE_ID11259-
DOCK_PRIMARY_POSE_ID11904-
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_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER112;A:SER227;A:THR195;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR17;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:LYS51;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:ILE226;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-16.322300-
DOCK_SCORE-27.055800-
DOCK_SCORE-20.803700-
DOCK_SCORE-20.501800-
DOCK_SCORE-21.417400-
DOCK_SCORE-18.717000-
DOCK_SCORE_INTER-27.154400-
DOCK_SCORE_INTER-28.253000-
DOCK_SCORE_INTER-24.675500-
DOCK_SCORE_INTER-22.683000-
DOCK_SCORE_INTER-22.330100-
DOCK_SCORE_INTER-22.971700-
DOCK_SCORE_INTER_KCAL-6.485720-
DOCK_SCORE_INTER_KCAL-6.748116-
DOCK_SCORE_INTER_KCAL-5.893644-
DOCK_SCORE_INTER_KCAL-5.417744-
DOCK_SCORE_INTER_KCAL-5.333455-
DOCK_SCORE_INTER_KCAL-5.486699-
DOCK_SCORE_INTER_NORM-0.822861-
DOCK_SCORE_INTER_NORM-0.856150-
DOCK_SCORE_INTER_NORM-0.747743-
DOCK_SCORE_INTER_NORM-0.687364-
DOCK_SCORE_INTER_NORM-0.676669-
DOCK_SCORE_INTER_NORM-0.696111-
DOCK_SCORE_INTRA10.831900-
DOCK_SCORE_INTRA1.197210-
DOCK_SCORE_INTRA3.861430-
DOCK_SCORE_INTRA2.160110-
DOCK_SCORE_INTRA0.912683-
DOCK_SCORE_INTRA4.254660-
DOCK_SCORE_INTRA_KCAL2.587156-
DOCK_SCORE_INTRA_KCAL0.285949-
DOCK_SCORE_INTRA_KCAL0.922287-
DOCK_SCORE_INTRA_KCAL0.515934-
DOCK_SCORE_INTRA_KCAL0.217991-
DOCK_SCORE_INTRA_KCAL1.016209-
DOCK_SCORE_INTRA_NORM0.328238-
DOCK_SCORE_INTRA_NORM0.036279-
DOCK_SCORE_INTRA_NORM0.117013-
DOCK_SCORE_INTRA_NORM0.065458-
DOCK_SCORE_INTRA_NORM0.027657-
DOCK_SCORE_INTRA_NORM0.128929-
DOCK_SCORE_KCAL-3.898516-
DOCK_SCORE_KCAL-6.462170-
DOCK_SCORE_KCAL-4.968881-
DOCK_SCORE_KCAL-4.896773-
DOCK_SCORE_KCAL-5.115460-
DOCK_SCORE_KCAL-4.470481-
DOCK_SCORE_NORM-0.494616-
DOCK_SCORE_NORM-0.819871-
DOCK_SCORE_NORM-0.630415-
DOCK_SCORE_NORM-0.621266-
DOCK_SCORE_NORM-0.649012-
DOCK_SCORE_NORM-0.567182-
DOCK_SCORE_RESTR0.000229-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.010396-
DOCK_SCORE_RESTR0.021141-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000007-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000315-
DOCK_SCORE_RESTR_NORM0.000641-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_LOGP4.867000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_NAMEOHD_MAC_57-
DOCK_SOURCE_NAMEOHD_MAC_57-
DOCK_SOURCE_NAMEOHD_MAC_57-
DOCK_SOURCE_NAMEOHD_MAC_57-
DOCK_SOURCE_NAMEOHD_MAC_57-
DOCK_SOURCE_NAMEOHD_MAC_57-
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_TPSA117.440000-
DOCK_SOURCE_TPSA117.440000-
DOCK_SOURCE_TPSA117.440000-
DOCK_SOURCE_TPSA117.440000-
DOCK_SOURCE_TPSA117.440000-
DOCK_SOURCE_TPSA117.440000-
DOCK_STRAIN_DELTA32.780901-
DOCK_STRAIN_DELTA41.687722-
DOCK_STRAIN_DELTA39.925116-
DOCK_STRAIN_DELTA30.406280-
DOCK_STRAIN_DELTA28.666155-
DOCK_STRAIN_DELTA38.074733-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
EXACT_MASS475.0771349960001Da
FORMULAC20H13ClF3N7O2-
HBA9-
HBD3-
LOGP4.867000000000003-
MOL_WEIGHT475.81800000000015g/mol
QED_SCORE0.2669911462468824-
ROTATABLE_BONDS6-
TPSA117.44000000000001A^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
T03 T03 selection_import_t03 1
native pose available
 1.848147612243246 -16.3223 13 0.65 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.3295964245493788 -18.717 11 0.85 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.4157576199808495 -20.5018 10 0.67 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.989968891561393 -21.4174 8 0.67 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.590233008105476 -20.8037 16 0.94 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.948774694239921 -27.0558 12 0.71 - Best 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
401 1.848147612243246 -0.822861 -16.3223 8 15 13 0.65 0.57 0.40 0.40 - no geometry warning; 15 clashes; 6 protein contact clashes; 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
383 3.3295964245493788 -0.696111 -18.717 5 16 11 0.85 - - - - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.1 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
362 3.4157576199808495 -0.687364 -20.5018 7 20 10 0.67 0.00 0.20 0.20 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.4 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
416 3.989968891561393 -0.676669 -21.4174 5 19 8 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 28.7 Open pose
T10 — T10 1 poses · report selection_import_t10
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
318 4.590233008105476 -0.747743 -20.8037 8 20 16 0.94 0.38 0.45 0.45 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.9 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
317 4.948774694239921 -0.85615 -27.0558 9 18 12 0.71 0.29 0.33 0.40 - no geometry warning; 12 clashes; 3 protein clashes; 3 cofactor-context clashes; high strain Δ 41.7 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…