FAIRMol

MK7

ID 3588

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(NC(=O)/C=C/c3ccc(O)c(O)c3)c1O)CCC(C)(C)O2

Formula: C22H25NO5 | MW: 383.4440000000002

LogP: 4.175740000000004 | TPSA: 99.02000000000001

HBA/HBD: 5/4 | RotB: 3

InChIKey: KAOOJUFCGKUZOM-SOFGYWHQSA-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

Acrylamide Catechol Michael acceptor Hydroquinone Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol ×3 Aryl ether Enone Ether Alkene

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.940131-
DOCK_BASE_INTER_RANK-1.021760-
DOCK_BASE_INTER_RANK-0.859397-
DOCK_BASE_INTER_RANK-0.973209-
DOCK_BASE_INTER_RANK-1.118780-
DOCK_BASE_INTER_RANK-0.717319-
DOCK_BASE_INTER_RANK-1.104660-
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_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK3.984248-
DOCK_FINAL_RANK4.305070-
DOCK_FINAL_RANK3.725613-
DOCK_FINAL_RANK5.423533-
DOCK_FINAL_RANK4.294682-
DOCK_FINAL_RANK4.592850-
DOCK_FINAL_RANK5.005811-
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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
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:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET751-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615906-
DOCK_MAX_CLASH_OVERLAP0.613551-
DOCK_MAX_CLASH_OVERLAP0.613513-
DOCK_MAX_CLASH_OVERLAP0.613478-
DOCK_MAX_CLASH_OVERLAP0.614012-
DOCK_MAX_CLASH_OVERLAP0.613494-
DOCK_MAX_CLASH_OVERLAP0.613440-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.913719-
DOCK_PRE_RANK4.969573-
DOCK_PRE_RANK4.532124-
DOCK_PRE_RANK4.240641-
DOCK_PRE_RANK5.391369-
DOCK_PRE_RANK3.694506-
DOCK_PRE_RANK4.265985-
DOCK_PRIMARY_POSE_ID13175-
DOCK_PRIMARY_POSE_ID7650-
DOCK_PRIMARY_POSE_ID6277-
DOCK_PRIMARY_POSE_ID7011-
DOCK_PRIMARY_POSE_ID14457-
DOCK_PRIMARY_POSE_ID9083-
DOCK_PRIMARY_POSE_ID13815-
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_t22-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASN41;A:ASP68;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
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:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
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:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)Nc1cccc2c1CCCO2-
DOCK_SCORE-20.928000-
DOCK_SCORE-23.139300-
DOCK_SCORE-23.933400-
DOCK_SCORE-18.446200-
DOCK_SCORE-23.375700-
DOCK_SCORE-25.221000-
DOCK_SCORE-21.379100-
DOCK_SCORE_INTER-28.609400-
DOCK_SCORE_INTER-30.930500-
DOCK_SCORE_INTER-31.325900-
DOCK_SCORE_INTER-20.084900-
DOCK_SCORE_INTER-27.249800-
DOCK_SCORE_INTER-26.323700-
DOCK_SCORE_INTER-24.063100-
DOCK_SCORE_INTER_KCAL-4.797198-
DOCK_SCORE_INTER_KCAL-7.387626-
DOCK_SCORE_INTER_KCAL-6.833241-
DOCK_SCORE_INTER_KCAL-5.747375-
DOCK_SCORE_INTER_KCAL-6.508506-
DOCK_SCORE_INTER_KCAL-6.287310-
DOCK_SCORE_INTER_KCAL-7.482066-
DOCK_SCORE_INTER_NORM-0.859397-
DOCK_SCORE_INTER_NORM-1.104660-
DOCK_SCORE_INTER_NORM-1.021760-
DOCK_SCORE_INTER_NORM-0.973209-
DOCK_SCORE_INTER_NORM-1.118780-
DOCK_SCORE_INTER_NORM-0.940131-
DOCK_SCORE_INTER_NORM-0.717319-
DOCK_SCORE_INTRA0.923844-
DOCK_SCORE_INTRA5.870700-
DOCK_SCORE_INTRA6.997060-
DOCK_SCORE_INTRA7.681390-
DOCK_SCORE_INTRA2.947970-
DOCK_SCORE_INTRA1.638760-
DOCK_SCORE_INTRA6.104880-
DOCK_SCORE_INTRA_KCAL1.402193-
DOCK_SCORE_INTRA_KCAL1.458126-
DOCK_SCORE_INTRA_KCAL0.220656-
DOCK_SCORE_INTRA_KCAL0.704111-
DOCK_SCORE_INTRA_KCAL1.671220-
DOCK_SCORE_INTRA_KCAL1.834669-
DOCK_SCORE_INTRA_KCAL0.391411-
DOCK_SCORE_INTRA_NORM0.218032-
DOCK_SCORE_INTRA_NORM0.058527-
DOCK_SCORE_INTRA_NORM0.274335-
DOCK_SCORE_INTRA_NORM0.209668-
DOCK_SCORE_INTRA_NORM0.249895-
DOCK_SCORE_INTRA_NORM0.032994-
DOCK_SCORE_INTRA_NORM0.105285-
DOCK_SCORE_KCAL-5.526729-
DOCK_SCORE_KCAL-5.716397-
DOCK_SCORE_KCAL-5.106313-
DOCK_SCORE_KCAL-6.023935-
DOCK_SCORE_KCAL-5.583192-
DOCK_SCORE_KCAL-4.405801-
DOCK_SCORE_KCAL-4.998569-
DOCK_SCORE_NORM-0.834847-
DOCK_SCORE_NORM-0.900749-
DOCK_SCORE_NORM-0.747428-
DOCK_SCORE_NORM-0.763541-
DOCK_SCORE_NORM-0.826403-
DOCK_SCORE_NORM-0.854764-
DOCK_SCORE_NORM-0.658792-
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_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_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_FILET11_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_FORMULAC22H25NO5-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_LOGP4.175740-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_MW383.444000-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_NAMEMK7-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_STRAIN_DELTA39.791296-
DOCK_STRAIN_DELTA29.068454-
DOCK_STRAIN_DELTA36.718273-
DOCK_STRAIN_DELTA24.951396-
DOCK_STRAIN_DELTA44.051281-
DOCK_STRAIN_DELTA24.274696-
DOCK_STRAIN_DELTA27.434698-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT22-
DOCK_TARGETT21-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS383.1732729Da
FORMULAC22H25NO5-
HBA5-
HBD4-
LOGP4.175740000000004-
MOL_WEIGHT383.4440000000002g/mol
QED_SCORE0.47080163680222037-
ROTATABLE_BONDS3-
TPSA99.02000000000001A^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
T22 T22 selection_import_t22 1
native pose available
 3.7256128415218974 -25.221 14 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.9842481232822697 -21.3791 15 0.94 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.294682454974666 -23.3757 14 0.78 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.305069637199369 -23.1393 7 0.47 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.592849993278926 -20.928 13 0.93 - Best pose
T20 T20 selection_import_t20 1
native pose available
 5.005811361214491 -18.4462 6 0.75 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.423532920502459 -23.9334 17 1.00 - Best pose
T22 — T22 1 poses · report selection_import_t22
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
219 3.7256128415218974 -1.11878 -25.221 11 19 14 0.67 0.13 0.18 0.36 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 24.3 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
198 3.9842481232822697 -0.973209 -21.3791 10 17 15 0.94 0.50 0.60 0.70 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 44.1 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
237 4.294682454974666 -0.940131 -23.3757 6 18 14 0.78 0.60 0.60 0.75 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.7 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
275 4.305069637199369 -0.859397 -23.1393 6 11 7 0.47 0.00 0.40 0.40 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 29.1 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
257 4.592849993278926 -1.02176 -20.928 12 16 13 0.93 0.58 0.56 0.75 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 39.8 Open pose
T20 — T20 1 poses · report selection_import_t20
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 5.005811361214491 -0.717319 -18.4462 8 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 27.4 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
181 5.423532920502459 -1.10466 -23.9334 14 18 17 1.00 0.46 0.55 0.73 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 25.0 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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