FAIRMol

OHD_MAC_60

ID 2318

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

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)cc1O

Formula: C20H14F3N7O3 | MW: 457.37200000000007

LogP: 3.9192000000000022 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 6

InChIKey: IDFYPHBKCOKGPY-YLKCYHHESA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Trifluoromethyl Fluorine ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.856986-
DOCK_BASE_INTER_RANK-0.972896-
DOCK_BASE_INTER_RANK-0.935919-
DOCK_BASE_INTER_RANK-0.891439-
DOCK_BASE_INTER_RANK-0.735467-
DOCK_BASE_INTER_RANK-0.798435-
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_COUNT22.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK6.351016-
DOCK_FINAL_RANK4.550564-
DOCK_FINAL_RANK5.107114-
DOCK_FINAL_RANK5.521546-
DOCK_FINAL_RANK5.391121-
DOCK_FINAL_RANK5.872000-
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:ALA3631-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU421-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.679480-
DOCK_MAX_CLASH_OVERLAP0.677078-
DOCK_MAX_CLASH_OVERLAP0.679423-
DOCK_MAX_CLASH_OVERLAP0.679642-
DOCK_MAX_CLASH_OVERLAP0.677080-
DOCK_MAX_CLASH_OVERLAP0.677092-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK6.308845-
DOCK_PRE_RANK4.482731-
DOCK_PRE_RANK5.055165-
DOCK_PRE_RANK5.478111-
DOCK_PRE_RANK5.354551-
DOCK_PRE_RANK5.811770-
DOCK_PRIMARY_POSE_ID3029-
DOCK_PRIMARY_POSE_ID5104-
DOCK_PRIMARY_POSE_ID5794-
DOCK_PRIMARY_POSE_ID7796-
DOCK_PRIMARY_POSE_ID11260-
DOCK_PRIMARY_POSE_ID13931-
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_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER227;A:THR195;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:TYR98;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA363;A: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:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ALA41;B:ARG113;B:CYS69;B:GLU42;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
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-20.288000-
DOCK_SCORE-25.728500-
DOCK_SCORE-21.980200-
DOCK_SCORE-22.087500-
DOCK_SCORE-20.287000-
DOCK_SCORE-18.958400-
DOCK_SCORE_INTER-28.280500-
DOCK_SCORE_INTER-32.105600-
DOCK_SCORE_INTER-30.885300-
DOCK_SCORE_INTER-29.417500-
DOCK_SCORE_INTER-24.270400-
DOCK_SCORE_INTER-26.348400-
DOCK_SCORE_INTER_KCAL-6.754684-
DOCK_SCORE_INTER_KCAL-7.668294-
DOCK_SCORE_INTER_KCAL-7.376830-
DOCK_SCORE_INTER_KCAL-7.026252-
DOCK_SCORE_INTER_KCAL-5.796888-
DOCK_SCORE_INTER_KCAL-6.293210-
DOCK_SCORE_INTER_NORM-0.856986-
DOCK_SCORE_INTER_NORM-0.972896-
DOCK_SCORE_INTER_NORM-0.935919-
DOCK_SCORE_INTER_NORM-0.891439-
DOCK_SCORE_INTER_NORM-0.735467-
DOCK_SCORE_INTER_NORM-0.798435-
DOCK_SCORE_INTRA7.992580-
DOCK_SCORE_INTRA6.377100-
DOCK_SCORE_INTRA8.905130-
DOCK_SCORE_INTRA7.329940-
DOCK_SCORE_INTRA3.828380-
DOCK_SCORE_INTRA7.389960-
DOCK_SCORE_INTRA_KCAL1.908996-
DOCK_SCORE_INTRA_KCAL1.523145-
DOCK_SCORE_INTRA_KCAL2.126955-
DOCK_SCORE_INTRA_KCAL1.750727-
DOCK_SCORE_INTRA_KCAL0.914393-
DOCK_SCORE_INTRA_KCAL1.765062-
DOCK_SCORE_INTRA_NORM0.242199-
DOCK_SCORE_INTRA_NORM0.193245-
DOCK_SCORE_INTRA_NORM0.269853-
DOCK_SCORE_INTRA_NORM0.222119-
DOCK_SCORE_INTRA_NORM0.116012-
DOCK_SCORE_INTRA_NORM0.223938-
DOCK_SCORE_KCAL-4.845708-
DOCK_SCORE_KCAL-6.145149-
DOCK_SCORE_KCAL-5.249883-
DOCK_SCORE_KCAL-5.275511-
DOCK_SCORE_KCAL-4.845469-
DOCK_SCORE_KCAL-4.528138-
DOCK_SCORE_NORM-0.614787-
DOCK_SCORE_NORM-0.779650-
DOCK_SCORE_NORM-0.666067-
DOCK_SCORE_NORM-0.669319-
DOCK_SCORE_NORM-0.614758-
DOCK_SCORE_NORM-0.574497-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.155002-
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_NORM0.004697-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
DOCK_SOURCE_FORMULAC20H14F3N7O3-
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_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_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_LOGP3.919200-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_MW457.372000-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
DOCK_SOURCE_NAMEOHD_MAC_60-
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_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_STRAIN_DELTA30.762558-
DOCK_STRAIN_DELTA42.904009-
DOCK_STRAIN_DELTA35.720822-
DOCK_STRAIN_DELTA31.435454-
DOCK_STRAIN_DELTA27.628711-
DOCK_STRAIN_DELTA39.568653-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS457.11102196800005Da
FORMULAC20H14F3N7O3-
HBA10-
HBD4-
LOGP3.9192000000000022-
MOL_WEIGHT457.37200000000007g/mol
QED_SCORE0.1927946135361883-
ROTATABLE_BONDS6-
TPSA137.67000000000002A^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
 4.5505637977431235 -25.7285 13 0.68 - Best pose
T09 T09 selection_import_t09 1
native pose available
 5.107114005005125 -21.9802 11 0.52 - Best pose
T17 T17 selection_import_t17 1
native pose available
 5.391120897130467 -20.287 8 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.521545929099955 -22.0875 15 0.94 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.8719996082640895 -18.9584 13 0.93 - Best pose
T05 T05 selection_import_t05 1
native pose available
 6.351016053385534 -20.288 12 0.71 - 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
363 4.5505637977431235 -0.972896 -25.7285 8 16 13 0.68 0.33 0.40 0.60 - no geometry warning; 22 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 42.9 Open pose
T09 — T09 1 poses · report selection_import_t09
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
376 5.107114005005125 -0.935919 -21.9802 6 15 11 0.52 0.29 0.33 0.33 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 35.7 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
417 5.391120897130467 -0.735467 -20.287 10 20 8 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 27.6 Open pose
T12 — T12 1 poses · report selection_import_t12
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
344 5.521545929099955 -0.891439 -22.0875 9 16 15 0.94 0.25 0.30 0.50 - no geometry warning; 15 clashes; 4 protein clashes; high strain Δ 31.4 Open pose
T21 — T21 1 poses · report selection_import_t21
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
373 5.8719996082640895 -0.798435 -18.9584 8 19 13 0.93 0.25 0.33 0.38 - no geometry warning; 16 clashes; 3 protein clashes; high strain Δ 39.6 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
319 6.351016053385534 -0.856986 -20.288 10 17 12 0.71 0.29 0.33 0.40 - no geometry warning; 15 clashes; 4 protein clashes; 3 cofactor-context clashes; high strain Δ 30.8 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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