FAIRMol

MK154

ID 850

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COCc1cc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C26H31NO6 | MW: 453.5350000000002

LogP: 4.802360000000006 | TPSA: 105.18

HBA/HBD: 7/3 | RotB: 7

InChIKey: YHEQBQKXNKPGSS-AREMUKBSSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol Hydroquinone H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether ×2

Ring system

Benzene ×2 Isoxazole 1,2,4-Oxadiazole Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.790456-
DOCK_BASE_INTER_RANK-0.852260-
DOCK_BASE_INTER_RANK-0.821836-
DOCK_BASE_INTER_RANK-0.667031-
DOCK_BASE_INTER_RANK-0.819033-
DOCK_BASE_INTER_RANK-0.939659-
DOCK_BASE_INTER_RANK-0.819961-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK3.033159-
DOCK_FINAL_RANK3.941450-
DOCK_FINAL_RANK4.672890-
DOCK_FINAL_RANK4.857436-
DOCK_FINAL_RANK1.878532-
DOCK_FINAL_RANK2.967950-
DOCK_FINAL_RANK3.640102-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLU531-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR601-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610968-
DOCK_MAX_CLASH_OVERLAP0.611025-
DOCK_MAX_CLASH_OVERLAP0.610947-
DOCK_MAX_CLASH_OVERLAP0.610962-
DOCK_MAX_CLASH_OVERLAP0.610930-
DOCK_MAX_CLASH_OVERLAP0.610892-
DOCK_MAX_CLASH_OVERLAP0.610971-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.613403-
DOCK_PRE_RANK2.929305-
DOCK_PRE_RANK1.857936-
DOCK_PRE_RANK4.637385-
DOCK_PRE_RANK3.912903-
DOCK_PRE_RANK4.824513-
DOCK_PRE_RANK2.994621-
DOCK_PRIMARY_POSE_ID1666-
DOCK_PRIMARY_POSE_ID3632-
DOCK_PRIMARY_POSE_ID6299-
DOCK_PRIMARY_POSE_ID9103-
DOCK_PRIMARY_POSE_ID990-
DOCK_PRIMARY_POSE_ID13831-
DOCK_PRIMARY_POSE_ID11136-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR60;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:GLU53;A:ILE160;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285;A:TYR370-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:ARG331;A:ARG361;A:ASP330;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:ILE199;A:LEU332;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCORE-23.437300-
DOCK_SCORE-17.432900-
DOCK_SCORE-15.950800-
DOCK_SCORE-17.927800-
DOCK_SCORE-21.999600-
DOCK_SCORE-22.130600-
DOCK_SCORE-23.213400-
DOCK_SCORE_INTER-27.058700-
DOCK_SCORE_INTER-31.008700-
DOCK_SCORE_INTER-26.085100-
DOCK_SCORE_INTER-22.012000-
DOCK_SCORE_INTER-27.120600-
DOCK_SCORE_INTER-28.124600-
DOCK_SCORE_INTER-27.028100-
DOCK_SCORE_INTER_KCAL-5.257478-
DOCK_SCORE_INTER_KCAL-6.717448-
DOCK_SCORE_INTER_KCAL-6.455554-
DOCK_SCORE_INTER_KCAL-6.230322-
DOCK_SCORE_INTER_KCAL-6.462862-
DOCK_SCORE_INTER_KCAL-7.406304-
DOCK_SCORE_INTER_KCAL-6.477647-
DOCK_SCORE_INTER_NORM-0.821836-
DOCK_SCORE_INTER_NORM-0.939659-
DOCK_SCORE_INTER_NORM-0.819033-
DOCK_SCORE_INTER_NORM-0.819961-
DOCK_SCORE_INTER_NORM-0.852260-
DOCK_SCORE_INTER_NORM-0.790456-
DOCK_SCORE_INTER_NORM-0.667031-
DOCK_SCORE_INTRA8.878090-
DOCK_SCORE_INTRA3.845300-
DOCK_SCORE_INTRA3.590830-
DOCK_SCORE_INTRA8.210540-
DOCK_SCORE_INTRA6.061180-
DOCK_SCORE_INTRA10.196800-
DOCK_SCORE_INTRA4.085440-
DOCK_SCORE_INTRA_KCAL2.435465-
DOCK_SCORE_INTRA_KCAL0.918435-
DOCK_SCORE_INTRA_KCAL0.857655-
DOCK_SCORE_INTRA_KCAL2.120496-
DOCK_SCORE_INTRA_KCAL0.975791-
DOCK_SCORE_INTRA_KCAL1.961055-
DOCK_SCORE_INTRA_KCAL1.447689-
DOCK_SCORE_INTRA_NORM0.116524-
DOCK_SCORE_INTRA_NORM0.308993-
DOCK_SCORE_INTRA_NORM0.123801-
DOCK_SCORE_INTRA_NORM0.183672-
DOCK_SCORE_INTRA_NORM0.248804-
DOCK_SCORE_INTRA_NORM0.269033-
DOCK_SCORE_INTRA_NORM0.108813-
DOCK_SCORE_KCAL-5.544428-
DOCK_SCORE_KCAL-4.281983-
DOCK_SCORE_KCAL-5.597905-
DOCK_SCORE_KCAL-3.809785-
DOCK_SCORE_KCAL-4.163778-
DOCK_SCORE_KCAL-5.254516-
DOCK_SCORE_KCAL-5.285805-
DOCK_SCORE_NORM-0.528270-
DOCK_SCORE_NORM-0.543267-
DOCK_SCORE_NORM-0.710220-
DOCK_SCORE_NORM-0.666655-
DOCK_SCORE_NORM-0.703437-
DOCK_SCORE_NORM-0.483359-
DOCK_SCORE_NORM-0.670625-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.477120-
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_NORM0.044761-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_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_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
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_RINGS4.000000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_STRAIN_DELTA21.272039-
DOCK_STRAIN_DELTA27.001171-
DOCK_STRAIN_DELTA25.428612-
DOCK_STRAIN_DELTA28.760274-
DOCK_STRAIN_DELTA22.569167-
DOCK_STRAIN_DELTA16.466225-
DOCK_STRAIN_DELTA28.820465-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT14-
DOCK_TARGETT03-
DOCK_TARGETT21-
DOCK_TARGETT06-
DOCK_TARGETT10-
DOCK_TARGETT17-
DOCK_TARGETT02-
EXACT_MASS453.21513771199994Da
FORMULAC26H31NO6-
HBA7-
HBD3-
LOGP4.802360000000006-
MOL_WEIGHT453.5350000000002g/mol
QED_SCORE0.44129400693507564-
ROTATABLE_BONDS7-
TPSA105.18A^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
 1.8785324969642387 -23.2134 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.967949605782402 -23.4373 17 0.85 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.0331589524195004 -17.4329 13 0.62 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.640102018622275 -22.1306 16 0.94 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9414504185164767 -17.9278 8 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.672890306994808 -21.9996 13 0.93 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.857435612499224 -15.9508 8 0.53 - 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
312 1.8785324969642387 -0.819961 -23.2134 6 20 15 0.71 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash 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
311 2.967949605782402 -0.819033 -23.4373 5 18 17 0.85 0.57 0.40 0.40 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 28.8 Open pose
T06 — T06 1 poses · report selection_import_t06
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
246 3.0331589524195004 -0.821836 -17.4329 4 19 13 0.62 0.00 0.00 0.25 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.8 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
203 3.640102018622275 -0.939659 -22.1306 10 17 16 0.94 0.46 0.55 0.73 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 21.3 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
293 3.9414504185164767 -0.85226 -17.9278 8 19 8 0.67 1.00 1.00 1.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.6 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
273 4.672890306994808 -0.790456 -21.9996 11 15 13 0.93 0.42 0.44 0.50 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.0 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
295 4.857435612499224 -0.667031 -15.9508 7 12 8 0.53 0.00 0.00 0.40 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 25.4 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…