FAIRMol

TC419

ID 369

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

SMILES: COc1ccc(CN2C[C@@](C)(COCc3cc(CCc4ccc(O)c(O)c4)no3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C33H38N2O6 | MW: 558.6750000000003

LogP: 6.179360000000008 | TPSA: 97.42000000000002

HBA/HBD: 8/2 | RotB: 10

InChIKey: CAGUARGIPJOTMW-XIFFEERXSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Phenol ×2 Tertiary amine Aryl ether ×2 Ether ×3

Ring system

Benzene ×3 Isoxazole 1,2,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.679556-
DOCK_BASE_INTER_RANK-0.592392-
DOCK_BASE_INTER_RANK-0.639174-
DOCK_BASE_INTER_RANK-0.680519-
DOCK_BASE_INTER_RANK-0.632613-
DOCK_BASE_INTER_RANK-0.858939-
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_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT27.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.183776-
DOCK_FINAL_RANK1.897887-
DOCK_FINAL_RANK3.967053-
DOCK_FINAL_RANK3.375695-
DOCK_FINAL_RANK2.849669-
DOCK_FINAL_RANK5.088743-
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:ALA1581-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
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:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL491-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.637374-
DOCK_MAX_CLASH_OVERLAP0.654292-
DOCK_MAX_CLASH_OVERLAP0.631078-
DOCK_MAX_CLASH_OVERLAP0.631101-
DOCK_MAX_CLASH_OVERLAP0.631067-
DOCK_MAX_CLASH_OVERLAP0.631120-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.106646-
DOCK_PRE_RANK1.835222-
DOCK_PRE_RANK3.926920-
DOCK_PRE_RANK3.316255-
DOCK_PRE_RANK2.798725-
DOCK_PRE_RANK5.040328-
DOCK_PRIMARY_POSE_ID305-
DOCK_PRIMARY_POSE_ID2279-
DOCK_PRIMARY_POSE_ID5622-
DOCK_PRIMARY_POSE_ID7638-
DOCK_PRIMARY_POSE_ID13785-
DOCK_PRIMARY_POSE_ID14452-
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_t01-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:TYR283;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSB:ARG48;B:ARG97;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CN(Cc4ccccc4)c4ccccc4O3)on2)cc1-
DOCK_SCORE-21.044400-
DOCK_SCORE-18.858500-
DOCK_SCORE-23.048400-
DOCK_SCORE-21.382100-
DOCK_SCORE-22.690600-
DOCK_SCORE-31.713200-
DOCK_SCORE_INTER-27.861800-
DOCK_SCORE_INTER-24.288100-
DOCK_SCORE_INTER-26.206100-
DOCK_SCORE_INTER-27.901300-
DOCK_SCORE_INTER-25.937200-
DOCK_SCORE_INTER-35.216500-
DOCK_SCORE_INTER_KCAL-6.654679-
DOCK_SCORE_INTER_KCAL-5.801116-
DOCK_SCORE_INTER_KCAL-6.259222-
DOCK_SCORE_INTER_KCAL-6.664114-
DOCK_SCORE_INTER_KCAL-6.194996-
DOCK_SCORE_INTER_KCAL-8.411320-
DOCK_SCORE_INTER_NORM-0.679556-
DOCK_SCORE_INTER_NORM-0.592392-
DOCK_SCORE_INTER_NORM-0.639174-
DOCK_SCORE_INTER_NORM-0.680519-
DOCK_SCORE_INTER_NORM-0.632613-
DOCK_SCORE_INTER_NORM-0.858939-
DOCK_SCORE_INTRA6.817430-
DOCK_SCORE_INTRA5.429580-
DOCK_SCORE_INTRA3.157720-
DOCK_SCORE_INTRA6.519240-
DOCK_SCORE_INTRA3.246520-
DOCK_SCORE_INTRA3.503320-
DOCK_SCORE_INTRA_KCAL1.628316-
DOCK_SCORE_INTRA_KCAL1.296833-
DOCK_SCORE_INTRA_KCAL0.754209-
DOCK_SCORE_INTRA_KCAL1.557094-
DOCK_SCORE_INTRA_KCAL0.775418-
DOCK_SCORE_INTRA_KCAL0.836754-
DOCK_SCORE_INTRA_NORM0.166279-
DOCK_SCORE_INTRA_NORM0.132429-
DOCK_SCORE_INTRA_NORM0.077018-
DOCK_SCORE_INTRA_NORM0.159006-
DOCK_SCORE_INTRA_NORM0.079184-
DOCK_SCORE_INTRA_NORM0.085447-
DOCK_SCORE_KCAL-5.026371-
DOCK_SCORE_KCAL-4.504277-
DOCK_SCORE_KCAL-5.505018-
DOCK_SCORE_KCAL-5.107029-
DOCK_SCORE_KCAL-5.419559-
DOCK_SCORE_KCAL-7.574571-
DOCK_SCORE_NORM-0.513277-
DOCK_SCORE_NORM-0.459963-
DOCK_SCORE_NORM-0.562156-
DOCK_SCORE_NORM-0.521513-
DOCK_SCORE_NORM-0.553430-
DOCK_SCORE_NORM-0.773492-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_FORMULAC33H38N2O6-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_LOGP6.179360-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_MW558.675000-
DOCK_SOURCE_NAMETC419-
DOCK_SOURCE_NAMETC419-
DOCK_SOURCE_NAMETC419-
DOCK_SOURCE_NAMETC419-
DOCK_SOURCE_NAMETC419-
DOCK_SOURCE_NAMETC419-
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_TPSA97.420000-
DOCK_SOURCE_TPSA97.420000-
DOCK_SOURCE_TPSA97.420000-
DOCK_SOURCE_TPSA97.420000-
DOCK_SOURCE_TPSA97.420000-
DOCK_SOURCE_TPSA97.420000-
DOCK_STRAIN_DELTA46.796013-
DOCK_STRAIN_DELTA40.654925-
DOCK_STRAIN_DELTA29.652344-
DOCK_STRAIN_DELTA39.212520-
DOCK_STRAIN_DELTA35.234986-
DOCK_STRAIN_DELTA33.990179-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS558.272986936Da
FORMULAC33H38N2O6-
HBA8-
HBD2-
LOGP6.179360000000008-
MOL_WEIGHT558.6750000000003g/mol
QED_SCORE0.22285232278453218-
ROTATABLE_BONDS10-
TPSA97.42000000000002A^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
T04 T04 selection_import_t04 1
native pose available
 1.8978868650394465 -18.8585 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.1837762661457223 -21.0444 19 0.90 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.84966926701502 -22.6906 14 1.00 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.375695172911135 -21.3821 15 0.94 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.967053383673706 -23.0484 6 0.29 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.088743032232535 -31.7132 18 0.86 - Best pose
T04 — T04 1 poses · report selection_import_t04
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 1.8978868650394465 -0.592392 -18.8585 5 17 14 0.74 0.67 0.60 0.80 - no geometry warning; 18 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 40.7 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
305 2.1837762661457223 -0.679556 -21.0444 4 22 19 0.90 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 46.8 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
227 2.84966926701502 -0.632613 -22.6906 12 17 14 1.00 0.58 0.67 0.75 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 35.2 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
186 3.375695172911135 -0.680519 -21.3821 7 19 15 0.94 0.33 0.40 0.40 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 39.2 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
204 3.967053383673706 -0.639174 -23.0484 5 12 6 0.29 0.29 0.17 0.17 - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 29.7 Open 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
214 5.088743032232535 -0.858939 -31.7132 14 27 18 0.86 0.27 0.27 0.27 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 34.0 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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