FAIRMol

TC430

ID 498

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

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2Cc1ccccc1

Formula: C35H36N4O4 | MW: 576.6970000000002

LogP: 6.544260000000009 | TPSA: 103.87

HBA/HBD: 7/3 | RotB: 7

InChIKey: KWOPQBIPDWYHOQ-DHUJRADRSA-N

Recognized patterns

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

Bio motif

Catechol Biphenyl H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×4 P-gp efflux flag

Functional group

Phenol ×3 Tertiary amine Aryl ether Ether

Ring system

Benzene ×4

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.602277-
DOCK_BASE_INTER_RANK-0.564349-
DOCK_BASE_INTER_RANK-0.646067-
DOCK_BASE_INTER_RANK-0.584172-
DOCK_BASE_INTER_RANK-0.611688-
DOCK_BASE_INTER_RANK-0.593614-
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_COUNT21.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK4.276339-
DOCK_FINAL_RANK3.511225-
DOCK_FINAL_RANK2.843849-
DOCK_FINAL_RANK3.697637-
DOCK_FINAL_RANK2.818161-
DOCK_FINAL_RANK7.390285-
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:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3451-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
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:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
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_OVERLAP0.641251-
DOCK_MAX_CLASH_OVERLAP0.641320-
DOCK_MAX_CLASH_OVERLAP0.641313-
DOCK_MAX_CLASH_OVERLAP0.641291-
DOCK_MAX_CLASH_OVERLAP0.641316-
DOCK_MAX_CLASH_OVERLAP0.641294-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK7.322996-
DOCK_PRE_RANK2.764745-
DOCK_PRE_RANK2.773630-
DOCK_PRE_RANK3.464971-
DOCK_PRE_RANK4.227012-
DOCK_PRE_RANK3.659719-
DOCK_PRIMARY_POSE_ID306-
DOCK_PRIMARY_POSE_ID965-
DOCK_PRIMARY_POSE_ID5625-
DOCK_PRIMARY_POSE_ID9069-
DOCK_PRIMARY_POSE_ID7001-
DOCK_PRIMARY_POSE_ID11108-
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_t14-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t01-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG228;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR34;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ASN20;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:ILE345;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-19.966500-
DOCK_SCORE-20.735500-
DOCK_SCORE-21.194500-
DOCK_SCORE-20.796200-
DOCK_SCORE-23.417500-
DOCK_SCORE-17.736800-
DOCK_SCORE_INTER-24.267000-
DOCK_SCORE_INTER-26.302600-
DOCK_SCORE_INTER-25.525400-
DOCK_SCORE_INTER-25.119400-
DOCK_SCORE_INTER-25.897900-
DOCK_SCORE_INTER-27.780900-
DOCK_SCORE_INTER_KCAL-6.096640-
DOCK_SCORE_INTER_KCAL-6.635357-
DOCK_SCORE_INTER_KCAL-5.796076-
DOCK_SCORE_INTER_KCAL-6.282271-
DOCK_SCORE_INTER_KCAL-5.999668-
DOCK_SCORE_INTER_KCAL-6.185610-
DOCK_SCORE_INTER_NORM-0.602277-
DOCK_SCORE_INTER_NORM-0.611688-
DOCK_SCORE_INTER_NORM-0.646067-
DOCK_SCORE_INTER_NORM-0.584172-
DOCK_SCORE_INTER_NORM-0.564349-
DOCK_SCORE_INTER_NORM-0.593614-
DOCK_SCORE_INTRA5.162440-
DOCK_SCORE_INTRA4.672400-
DOCK_SCORE_INTRA3.849200-
DOCK_SCORE_INTRA6.530230-
DOCK_SCORE_INTRA6.336120-
DOCK_SCORE_INTRA4.363360-
DOCK_SCORE_INTRA_KCAL1.559719-
DOCK_SCORE_INTRA_KCAL1.115984-
DOCK_SCORE_INTRA_KCAL1.042171-
DOCK_SCORE_INTRA_KCAL1.233028-
DOCK_SCORE_INTRA_KCAL1.513357-
DOCK_SCORE_INTRA_KCAL0.919366-
DOCK_SCORE_INTRA_NORM0.120057-
DOCK_SCORE_INTRA_NORM0.101474-
DOCK_SCORE_INTRA_NORM0.108660-
DOCK_SCORE_INTRA_NORM0.151866-
DOCK_SCORE_INTRA_NORM0.089516-
DOCK_SCORE_INTRA_NORM0.147352-
DOCK_SCORE_KCAL-4.768919-
DOCK_SCORE_KCAL-4.967089-
DOCK_SCORE_KCAL-5.062222-
DOCK_SCORE_KCAL-5.593176-
DOCK_SCORE_KCAL-4.236364-
DOCK_SCORE_KCAL-4.952591-
DOCK_SCORE_NORM-0.482220-
DOCK_SCORE_NORM-0.544593-
DOCK_SCORE_NORM-0.483633-
DOCK_SCORE_NORM-0.464337-
DOCK_SCORE_NORM-0.412484-
DOCK_SCORE_NORM-0.492896-
DOCK_SCORE_RESTR0.056775-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.075649-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001759-
DOCK_SCORE_RESTR_NORM0.001320-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC35H36N4O4-
DOCK_SOURCE_FORMULAC35H36N4O4-
DOCK_SOURCE_FORMULAC35H36N4O4-
DOCK_SOURCE_FORMULAC35H36N4O4-
DOCK_SOURCE_FORMULAC35H36N4O4-
DOCK_SOURCE_FORMULAC35H36N4O4-
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_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_HEAVY_ATOMS43.000000-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_LOGP6.544260-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_MW576.697000-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_NAMETC430-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_STRAIN_DELTA42.670633-
DOCK_STRAIN_DELTA43.920547-
DOCK_STRAIN_DELTA32.899433-
DOCK_STRAIN_DELTA36.422318-
DOCK_STRAIN_DELTA28.407794-
DOCK_STRAIN_DELTA34.442763-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT11-
DOCK_TARGETT01-
DOCK_TARGETT02-
EXACT_MASS576.273655632Da
FORMULAC35H36N4O4-
HBA7-
HBD3-
LOGP6.544260000000009-
MOL_WEIGHT576.6970000000002g/mol
QED_SCORE0.18897360059062415-
ROTATABLE_BONDS7-
TPSA103.87A^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
T01 T01 selection_import_t01 1
native pose available
 2.818160850913292 -20.7355 15 0.71 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.843849260445974 -19.9665 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.5112248839176954 -23.4175 13 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.697636978323058 -21.1945 11 0.92 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.276339150247284 -20.7962 14 0.78 - Best pose
T14 T14 selection_import_t14 1
native pose available
 7.390285276367939 -17.7368 11 0.73 - Best 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
306 2.818160850913292 -0.602277 -20.7355 6 22 15 0.71 0.20 0.20 0.20 - no geometry warning; 21 clashes; 7 protein contact clashes; high strain Δ 36.4 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
287 2.843849260445974 -0.611688 -19.9665 8 23 15 0.71 0.20 0.20 0.20 - no geometry warning; 21 clashes; 7 protein contact clashes; high strain Δ 43.9 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
207 3.5112248839176954 -0.646067 -23.4175 3 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 21 clashes; 1 protein clash; high strain Δ 32.9 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
265 3.697636978323058 -0.584172 -21.1945 6 20 11 0.92 0.00 0.00 0.00 - no geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 28.4 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
227 4.276339150247284 -0.593614 -20.7962 7 22 14 0.78 0.40 0.40 0.50 - no geometry warning; 20 clashes; 2 protein clashes; high strain Δ 34.4 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
261 7.390285276367939 -0.564349 -17.7368 10 19 11 0.73 0.17 0.40 0.40 - no geometry warning; 23 clashes; 4 protein clashes; high strain Δ 42.7 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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