FAIRMol

OHD_MAC_27

ID 1032

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

SMILES: COc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc1O

Formula: C20H15ClFN7O2 | MW: 439.83800000000014

LogP: 4.116100000000002 | TPSA: 117.44000000000001

HBA/HBD: 9/3 | RotB: 6

InChIKey: OIDOQYZQHJMVLI-FLUNURKVSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Catechol 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 Chlorine Fluorine Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.768612-
DOCK_BASE_INTER_RANK-0.885789-
DOCK_BASE_INTER_RANK-0.778811-
DOCK_BASE_INTER_RANK-1.008460-
DOCK_BASE_INTER_RANK-0.817688-
DOCK_BASE_INTER_RANK-0.822642-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK4.068372-
DOCK_FINAL_RANK2.488637-
DOCK_FINAL_RANK3.674375-
DOCK_FINAL_RANK1.976053-
DOCK_FINAL_RANK2.388639-
DOCK_FINAL_RANK3.295589-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.676999-
DOCK_MAX_CLASH_OVERLAP0.676995-
DOCK_MAX_CLASH_OVERLAP0.677017-
DOCK_MAX_CLASH_OVERLAP0.677032-
DOCK_MAX_CLASH_OVERLAP0.733143-
DOCK_MAX_CLASH_OVERLAP0.677029-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.217924-
DOCK_PRE_RANK3.627230-
DOCK_PRE_RANK1.892577-
DOCK_PRE_RANK4.028273-
DOCK_PRE_RANK2.457134-
DOCK_PRE_RANK2.341667-
DOCK_PRIMARY_POSE_ID5779-
DOCK_PRIMARY_POSE_ID10601-
DOCK_PRIMARY_POSE_ID8456-
DOCK_PRIMARY_POSE_ID6400-
DOCK_PRIMARY_POSE_ID7119-
DOCK_PRIMARY_POSE_ID1093-
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_t10-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:VAL156;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TRP81;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
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-18.723500-
DOCK_SCORE-23.483000-
DOCK_SCORE-22.487700-
DOCK_SCORE-21.391400-
DOCK_SCORE-23.206900-
DOCK_SCORE-19.301700-
DOCK_SCORE_INTER-24.143100-
DOCK_SCORE_INTER-23.827000-
DOCK_SCORE_INTER-25.348300-
DOCK_SCORE_INTER-25.501900-
DOCK_SCORE_INTER-31.262200-
DOCK_SCORE_INTER-27.459500-
DOCK_SCORE_INTER_KCAL-7.466851-
DOCK_SCORE_INTER_KCAL-5.766483-
DOCK_SCORE_INTER_KCAL-6.054340-
DOCK_SCORE_INTER_KCAL-6.091027-
DOCK_SCORE_INTER_KCAL-5.690984-
DOCK_SCORE_INTER_KCAL-6.558592-
DOCK_SCORE_INTER_NORM-1.008460-
DOCK_SCORE_INTER_NORM-0.885789-
DOCK_SCORE_INTER_NORM-0.822642-
DOCK_SCORE_INTER_NORM-0.817688-
DOCK_SCORE_INTER_NORM-0.768612-
DOCK_SCORE_INTER_NORM-0.778811-
DOCK_SCORE_INTRA3.014170-
DOCK_SCORE_INTRA8.127180-
DOCK_SCORE_INTRA8.055320-
DOCK_SCORE_INTRA0.344018-
DOCK_SCORE_INTRA6.624490-
DOCK_SCORE_INTRA2.751730-
DOCK_SCORE_INTRA_KCAL0.657240-
DOCK_SCORE_INTRA_KCAL0.082167-
DOCK_SCORE_INTRA_KCAL1.923981-
DOCK_SCORE_INTRA_KCAL1.582233-
DOCK_SCORE_INTRA_KCAL0.719922-
DOCK_SCORE_INTRA_KCAL1.941144-
DOCK_SCORE_INTRA_NORM0.097231-
DOCK_SCORE_INTRA_NORM0.259849-
DOCK_SCORE_INTRA_NORM0.088766-
DOCK_SCORE_INTRA_NORM0.262167-
DOCK_SCORE_INTRA_NORM0.213693-
DOCK_SCORE_INTRA_NORM0.011097-
DOCK_SCORE_KCAL-5.109250-
DOCK_SCORE_KCAL-5.371097-
DOCK_SCORE_KCAL-5.608821-
DOCK_SCORE_KCAL-4.472033-
DOCK_SCORE_KCAL-4.610134-
DOCK_SCORE_KCAL-5.542875-
DOCK_SCORE_NORM-0.757515-
DOCK_SCORE_NORM-0.748609-
DOCK_SCORE_NORM-0.690046-
DOCK_SCORE_NORM-0.622637-
DOCK_SCORE_NORM-0.603983-
DOCK_SCORE_NORM-0.725410-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000360-
DOCK_SCORE_RESTR0.030553-
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_NORM0.000986-
DOCK_SCORE_RESTR_NORM0.000012-
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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
DOCK_SOURCE_FORMULAC20H15ClFN7O2-
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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_LOGP4.116100-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_MW439.838000-
DOCK_SOURCE_NAMEOHD_MAC_27-
DOCK_SOURCE_NAMEOHD_MAC_27-
DOCK_SOURCE_NAMEOHD_MAC_27-
DOCK_SOURCE_NAMEOHD_MAC_27-
DOCK_SOURCE_NAMEOHD_MAC_27-
DOCK_SOURCE_NAMEOHD_MAC_27-
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_DELTA24.529893-
DOCK_STRAIN_DELTA29.633427-
DOCK_STRAIN_DELTA47.014420-
DOCK_STRAIN_DELTA49.362001-
DOCK_STRAIN_DELTA33.264820-
DOCK_STRAIN_DELTA33.352130-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT11-
DOCK_TARGETT02-
DOCK_TARGETT16-
EXACT_MASS439.09597862000004Da
FORMULAC20H15ClFN7O2-
HBA9-
HBD3-
LOGP4.116100000000002-
MOL_WEIGHT439.83800000000014g/mol
QED_SCORE0.30318804304473607-
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
T13 T13 selection_import_t13 1
native pose available
 1.976052764190864 -23.2069 15 0.79 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.3886387933729862 -21.3914 10 0.83 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.4886366375193587 -23.483 12 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.29558862971136 -19.3017 11 0.52 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.674374803898645 -18.7235 14 0.82 - Best pose
T02 T02 selection_import_t02 1
native pose available
 4.0683721395725625 -22.4877 18 0.86 - Best 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
326 1.976052764190864 -1.00846 -23.2069 11 22 15 0.79 0.56 0.57 0.57 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 49.4 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
436 2.3886387933729862 -0.778811 -21.3914 2 16 10 0.83 - - - - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.3 Open pose
T11 — T11 1 poses · report selection_import_t11
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
345 2.4886366375193587 -0.768612 -23.483 7 12 12 0.67 0.80 0.80 1.00 - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 24.5 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
361 3.29558862971136 -0.885789 -19.3017 6 16 11 0.52 0.00 0.17 0.17 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 47.0 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
304 3.674374803898645 -0.817688 -18.7235 12 14 14 0.82 0.54 0.55 0.64 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.4 Open pose
T02 — T02 1 poses · report selection_import_t02
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
415 4.0683721395725625 -0.822642 -22.4877 6 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 29.6 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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