FAIRMol

MK160

ID 2863

DB SELECTIONThis 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)(c1nc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C23H26N2O5 | MW: 410.47000000000014

LogP: 4.137260000000004 | TPSA: 108.84000000000002

HBA/HBD: 7/3 | RotB: 4

InChIKey: VEQXCEPASAICSZ-QHCPKHFHSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.234640-
DOCK_BASE_INTER_RANK-1.117920-
DOCK_BASE_INTER_RANK-0.960253-
DOCK_BASE_INTER_RANK-1.116710-
DOCK_BASE_INTER_RANK-0.937389-
DOCK_BASE_INTER_RANK-0.894118-
DOCK_BASE_INTER_RANK-0.774672-
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_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK1.655311-
DOCK_FINAL_RANK1.946671-
DOCK_FINAL_RANK2.973441-
DOCK_FINAL_RANK5.483687-
DOCK_FINAL_RANK4.428986-
DOCK_FINAL_RANK2.757088-
DOCK_FINAL_RANK2.721920-
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:ALA1701-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3661-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611561-
DOCK_MAX_CLASH_OVERLAP0.611531-
DOCK_MAX_CLASH_OVERLAP0.611468-
DOCK_MAX_CLASH_OVERLAP0.611470-
DOCK_MAX_CLASH_OVERLAP0.611535-
DOCK_MAX_CLASH_OVERLAP0.611460-
DOCK_MAX_CLASH_OVERLAP0.611477-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.637200-
DOCK_PRE_RANK1.924471-
DOCK_PRE_RANK2.945662-
DOCK_PRE_RANK5.464415-
DOCK_PRE_RANK4.408165-
DOCK_PRE_RANK2.740276-
DOCK_PRE_RANK2.700621-
DOCK_PRIMARY_POSE_ID4324-
DOCK_PRIMARY_POSE_ID4996-
DOCK_PRIMARY_POSE_ID5648-
DOCK_PRIMARY_POSE_ID6301-
DOCK_PRIMARY_POSE_ID7027-
DOCK_PRIMARY_POSE_ID9871-
DOCK_PRIMARY_POSE_ID11138-
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_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
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:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:ASP330;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL366-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CCc4ccccc4O3)n2)cc1-
DOCK_SCORE-33.744800-
DOCK_SCORE-31.600200-
DOCK_SCORE-26.894100-
DOCK_SCORE-30.887700-
DOCK_SCORE-23.449500-
DOCK_SCORE-25.605700-
DOCK_SCORE-20.476200-
DOCK_SCORE_INTER-37.039200-
DOCK_SCORE_INTER-33.537700-
DOCK_SCORE_INTER-28.807600-
DOCK_SCORE_INTER-33.501400-
DOCK_SCORE_INTER-28.121700-
DOCK_SCORE_INTER-26.823500-
DOCK_SCORE_INTER-23.240200-
DOCK_SCORE_INTER_KCAL-8.846665-
DOCK_SCORE_INTER_KCAL-8.010345-
DOCK_SCORE_INTER_KCAL-6.880580-
DOCK_SCORE_INTER_KCAL-8.001675-
DOCK_SCORE_INTER_KCAL-6.716756-
DOCK_SCORE_INTER_KCAL-6.406686-
DOCK_SCORE_INTER_KCAL-5.550829-
DOCK_SCORE_INTER_NORM-1.234640-
DOCK_SCORE_INTER_NORM-1.117920-
DOCK_SCORE_INTER_NORM-0.960253-
DOCK_SCORE_INTER_NORM-1.116710-
DOCK_SCORE_INTER_NORM-0.937389-
DOCK_SCORE_INTER_NORM-0.894118-
DOCK_SCORE_INTER_NORM-0.774672-
DOCK_SCORE_INTRA3.294420-
DOCK_SCORE_INTRA1.937490-
DOCK_SCORE_INTRA1.913520-
DOCK_SCORE_INTRA2.613720-
DOCK_SCORE_INTRA4.672170-
DOCK_SCORE_INTRA1.217830-
DOCK_SCORE_INTRA2.763950-
DOCK_SCORE_INTRA_KCAL0.786859-
DOCK_SCORE_INTRA_KCAL0.462762-
DOCK_SCORE_INTRA_KCAL0.457037-
DOCK_SCORE_INTRA_KCAL0.624277-
DOCK_SCORE_INTRA_KCAL1.115929-
DOCK_SCORE_INTRA_KCAL0.290874-
DOCK_SCORE_INTRA_KCAL0.660158-
DOCK_SCORE_INTRA_NORM0.109814-
DOCK_SCORE_INTRA_NORM0.064583-
DOCK_SCORE_INTRA_NORM0.063784-
DOCK_SCORE_INTRA_NORM0.087124-
DOCK_SCORE_INTRA_NORM0.155739-
DOCK_SCORE_INTRA_NORM0.040594-
DOCK_SCORE_INTRA_NORM0.092132-
DOCK_SCORE_KCAL-8.059811-
DOCK_SCORE_KCAL-7.547581-
DOCK_SCORE_KCAL-6.423548-
DOCK_SCORE_KCAL-7.377404-
DOCK_SCORE_KCAL-5.600819-
DOCK_SCORE_KCAL-6.115819-
DOCK_SCORE_KCAL-4.890658-
DOCK_SCORE_NORM-1.124830-
DOCK_SCORE_NORM-1.053340-
DOCK_SCORE_NORM-0.896469-
DOCK_SCORE_NORM-1.029590-
DOCK_SCORE_NORM-0.781650-
DOCK_SCORE_NORM-0.853524-
DOCK_SCORE_NORM-0.682541-
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_FILET07_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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
DOCK_SOURCE_NAMEMK160-
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_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA14.196257-
DOCK_STRAIN_DELTA17.821577-
DOCK_STRAIN_DELTA22.037368-
DOCK_STRAIN_DELTA15.284737-
DOCK_STRAIN_DELTA16.660001-
DOCK_STRAIN_DELTA12.909940-
DOCK_STRAIN_DELTA17.069323-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT17-
EXACT_MASS410.18417193199997Da
FORMULAC23H26N2O5-
HBA7-
HBD3-
LOGP4.137260000000004-
MOL_WEIGHT410.47000000000014g/mol
QED_SCORE0.5547677678263254-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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
T07 T07 selection_import_t07 1
native pose available
 1.6553114118371801 -33.7448 15 0.79 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.9466709933379343 -31.6002 12 0.63 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.7219199580269935 -20.4762 9 0.75 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.7570881060720804 -25.6057 7 0.54 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.9734413245323688 -26.8941 13 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.428985588987338 -23.4495 13 0.72 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.48368713410331 -30.8877 17 1.00 - Best 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
261 1.6553114118371801 -1.23464 -33.7448 7 17 15 0.79 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash Open 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
255 1.9466709933379343 -1.11792 -31.6002 7 15 12 0.63 0.17 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
295 2.7219199580269935 -0.774672 -20.4762 6 16 9 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash Open pose
T15 — T15 1 poses · report selection_import_t15
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
385 2.7570881060720804 -0.894118 -25.6057 10 12 7 0.54 - - - - no geometry warning; 12 clashes; 1 protein clash 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
230 2.9734413245323688 -0.960253 -26.8941 4 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.0 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
253 4.428985588987338 -0.937389 -23.4495 7 19 13 0.72 0.60 0.60 0.75 - no geometry warning; 12 clashes; 3 protein clashes 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
205 5.48368713410331 -1.11671 -30.8877 14 18 17 1.00 0.62 0.55 0.73 - no geometry warning; 12 clashes; 3 protein clashes 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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