FAIRMol

OHD_MAC_2

ID 618

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

SMILES: Oc1ccc(/C=[NH+]/Nc2ncnc3c(Nc4cccc(OCc5ccncc5)c4)ncnc23)cc1O

Formula: C25H21N8O3+ | MW: 481.4960000000002

LogP: 2.0751999999999993 | TPSA: 152.17

HBA/HBD: 10/5 | RotB: 8

InChIKey: GABURXFYCIGCSQ-KLPHOBTLSA-O

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Phenol ×2 Aryl ether Hydrazine Ether

Ring system

Benzene ×2 Pyridine Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.946439-
DOCK_BASE_INTER_RANK-0.797566-
DOCK_BASE_INTER_RANK-0.774271-
DOCK_BASE_INTER_RANK-0.822233-
DOCK_BASE_INTER_RANK-0.746716-
DOCK_BASE_INTER_RANK-0.828000-
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_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK5.267736-
DOCK_FINAL_RANK1.336054-
DOCK_FINAL_RANK2.757670-
DOCK_FINAL_RANK4.894684-
DOCK_FINAL_RANK7.089320-
DOCK_FINAL_RANK3.900398-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.674327-
DOCK_MAX_CLASH_OVERLAP0.674350-
DOCK_MAX_CLASH_OVERLAP0.674309-
DOCK_MAX_CLASH_OVERLAP0.711783-
DOCK_MAX_CLASH_OVERLAP0.674388-
DOCK_MAX_CLASH_OVERLAP0.674408-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.831654-
DOCK_PRE_RANK2.624355-
DOCK_PRE_RANK5.215752-
DOCK_PRE_RANK1.247425-
DOCK_PRE_RANK7.013597-
DOCK_PRE_RANK3.833821-
DOCK_PRIMARY_POSE_ID7764-
DOCK_PRIMARY_POSE_ID417-
DOCK_PRIMARY_POSE_ID9151-
DOCK_PRIMARY_POSE_ID1080-
DOCK_PRIMARY_POSE_ID4378-
DOCK_PRIMARY_POSE_ID6392-
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_t01-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLU138;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS114;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG71;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]Nc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-14.665900-
DOCK_SCORE-23.487100-
DOCK_SCORE-17.411000-
DOCK_SCORE-22.099500-
DOCK_SCORE-23.168300-
DOCK_SCORE-20.185900-
DOCK_SCORE_INTER-29.600400-
DOCK_SCORE_INTER-28.712400-
DOCK_SCORE_INTER-29.808000-
DOCK_SCORE_INTER-27.873700-
DOCK_SCORE_INTER-34.071800-
DOCK_SCORE_INTER-26.881800-
DOCK_SCORE_INTER_KCAL-7.069937-
DOCK_SCORE_INTER_KCAL-6.857842-
DOCK_SCORE_INTER_KCAL-6.420610-
DOCK_SCORE_INTER_KCAL-8.137913-
DOCK_SCORE_INTER_KCAL-7.119522-
DOCK_SCORE_INTER_KCAL-6.657522-
DOCK_SCORE_INTER_NORM-0.746716-
DOCK_SCORE_INTER_NORM-0.822233-
DOCK_SCORE_INTER_NORM-0.797566-
DOCK_SCORE_INTER_NORM-0.828000-
DOCK_SCORE_INTER_NORM-0.774271-
DOCK_SCORE_INTER_NORM-0.946439-
DOCK_SCORE_INTRA6.639690-
DOCK_SCORE_INTRA12.215800-
DOCK_SCORE_INTRA10.584700-
DOCK_SCORE_INTRA9.414470-
DOCK_SCORE_INTRA10.462800-
DOCK_SCORE_INTRA6.612890-
DOCK_SCORE_INTRA_KCAL1.585863-
DOCK_SCORE_INTRA_KCAL2.528113-
DOCK_SCORE_INTRA_KCAL2.248609-
DOCK_SCORE_INTRA_KCAL2.498998-
DOCK_SCORE_INTRA_KCAL2.917695-
DOCK_SCORE_INTRA_KCAL1.579462-
DOCK_SCORE_INTRA_NORM0.290633-
DOCK_SCORE_INTRA_NORM0.184436-
DOCK_SCORE_INTRA_NORM0.339328-
DOCK_SCORE_INTRA_NORM0.183691-
DOCK_SCORE_INTRA_NORM0.261513-
DOCK_SCORE_INTRA_NORM0.294020-
DOCK_SCORE_KCAL-4.821321-
DOCK_SCORE_KCAL-5.609800-
DOCK_SCORE_KCAL-5.278377-
DOCK_SCORE_KCAL-3.502892-
DOCK_SCORE_KCAL-5.533656-
DOCK_SCORE_KCAL-4.158548-
DOCK_SCORE_NORM-0.643565-
DOCK_SCORE_NORM-0.652419-
DOCK_SCORE_NORM-0.407387-
DOCK_SCORE_NORM-0.560720-
DOCK_SCORE_NORM-0.613874-
DOCK_SCORE_NORM-0.483638-
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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H21N8O3+-
DOCK_SOURCE_FORMULAC25H21N8O3+-
DOCK_SOURCE_FORMULAC25H21N8O3+-
DOCK_SOURCE_FORMULAC25H21N8O3+-
DOCK_SOURCE_FORMULAC25H21N8O3+-
DOCK_SOURCE_FORMULAC25H21N8O3+-
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_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_LOGP2.075200-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_MW481.496000-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA152.170000-
DOCK_SOURCE_TPSA152.170000-
DOCK_SOURCE_TPSA152.170000-
DOCK_SOURCE_TPSA152.170000-
DOCK_SOURCE_TPSA152.170000-
DOCK_SOURCE_TPSA152.170000-
DOCK_STRAIN_DELTA68.151508-
DOCK_STRAIN_DELTA51.403509-
DOCK_STRAIN_DELTA42.364144-
DOCK_STRAIN_DELTA35.737504-
DOCK_STRAIN_DELTA46.217857-
DOCK_STRAIN_DELTA40.815681-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT02-
DOCK_TARGETT14-
DOCK_TARGETT12-
DOCK_TARGETT01-
EXACT_MASS481.17311295209004Da
FORMULAC25H21N8O3+-
HBA10-
HBD5-
LOGP2.0751999999999993-
MOL_WEIGHT481.4960000000002g/mol
QED_SCORE0.126484528357744-
ROTATABLE_BONDS8-
TPSA152.17A^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
T02 T02 selection_import_t02 1
native pose available
 1.3360543400338822 -22.0995 16 0.76 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.7576701700226884 -23.4871 12 0.63 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.9003982083110795 -17.411 15 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.89468355492629 -23.1683 13 0.81 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.2677360520154455 -20.1859 17 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 7.089319895143876 -14.6659 10 0.67 - Best 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
402 1.3360543400338822 -0.797566 -22.0995 2 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 1 protein contact clash; high strain Δ 51.4 Open 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
315 2.7576701700226884 -0.946439 -23.4871 2 14 12 0.63 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 68.2 Open pose
T01 — T01 1 poses · report selection_import_t01
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 3.9003982083110795 -0.774271 -17.411 3 19 15 0.71 0.20 0.20 0.20 - no geometry warning; 19 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 42.4 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
312 4.89468355492629 -0.828 -23.1683 13 18 13 0.81 0.50 0.50 0.60 - no geometry warning; 19 clashes; 2 protein clashes; high strain Δ 40.8 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
296 5.2677360520154455 -0.822233 -20.1859 12 19 17 1.00 0.38 0.45 0.73 - no geometry warning; 19 clashes; 3 protein clashes; high strain Δ 35.7 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
343 7.089319895143876 -0.746716 -14.6659 8 15 10 0.67 0.00 0.40 0.40 - no geometry warning; 19 clashes; 5 protein clashes; high strain Δ 46.2 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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