FAIRMol

TC489

ID 188

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(c3cn(CCc4cc(O)cc(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.890260000000003 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: YGGOUNMPGBOBOU-PMERELPUSA-O

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

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

Functional group

Phenol ×2 Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.731569-
DOCK_BASE_INTER_RANK-0.719835-
DOCK_BASE_INTER_RANK-0.659216-
DOCK_BASE_INTER_RANK-0.617978-
DOCK_BASE_INTER_RANK-0.609457-
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_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK1.454891-
DOCK_FINAL_RANK3.105827-
DOCK_FINAL_RANK3.597138-
DOCK_FINAL_RANK3.112039-
DOCK_FINAL_RANK4.189838-
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_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:ALA2831-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP501-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
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:HIS3591-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
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_OVERLAP0.648231-
DOCK_MAX_CLASH_OVERLAP0.682820-
DOCK_MAX_CLASH_OVERLAP0.727691-
DOCK_MAX_CLASH_OVERLAP0.647538-
DOCK_MAX_CLASH_OVERLAP0.642644-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.415025-
DOCK_PRE_RANK3.075460-
DOCK_PRE_RANK3.529618-
DOCK_PRE_RANK3.054841-
DOCK_PRE_RANK4.134493-
DOCK_PRIMARY_POSE_ID311-
DOCK_PRIMARY_POSE_ID6273-
DOCK_PRIMARY_POSE_ID7004-
DOCK_PRIMARY_POSE_ID9074-
DOCK_PRIMARY_POSE_ID11114-
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_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;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:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR117;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP50;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:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG342;A:ARG50;A:ASN20;A:ASP385;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-30.533300-
DOCK_SCORE-24.497300-
DOCK_SCORE-21.306800-
DOCK_SCORE-25.000400-
DOCK_SCORE-24.389500-
DOCK_SCORE_INTER-27.799600-
DOCK_SCORE_INTER-27.353700-
DOCK_SCORE_INTER-25.050200-
DOCK_SCORE_INTER-23.483200-
DOCK_SCORE_INTER-23.159400-
DOCK_SCORE_INTER_KCAL-6.639823-
DOCK_SCORE_INTER_KCAL-6.533322-
DOCK_SCORE_INTER_KCAL-5.983140-
DOCK_SCORE_INTER_KCAL-5.608868-
DOCK_SCORE_INTER_KCAL-5.531530-
DOCK_SCORE_INTER_NORM-0.731569-
DOCK_SCORE_INTER_NORM-0.719835-
DOCK_SCORE_INTER_NORM-0.659216-
DOCK_SCORE_INTER_NORM-0.617978-
DOCK_SCORE_INTER_NORM-0.609457-
DOCK_SCORE_INTRA-2.733720-
DOCK_SCORE_INTRA2.856430-
DOCK_SCORE_INTRA2.393450-
DOCK_SCORE_INTRA-1.517290-
DOCK_SCORE_INTRA-1.302250-
DOCK_SCORE_INTRA_KCAL-0.652938-
DOCK_SCORE_INTRA_KCAL0.682247-
DOCK_SCORE_INTRA_KCAL0.571666-
DOCK_SCORE_INTRA_KCAL-0.362399-
DOCK_SCORE_INTRA_KCAL-0.311037-
DOCK_SCORE_INTRA_NORM-0.071940-
DOCK_SCORE_INTRA_NORM0.075169-
DOCK_SCORE_INTRA_NORM0.062986-
DOCK_SCORE_INTRA_NORM-0.039929-
DOCK_SCORE_INTRA_NORM-0.034270-
DOCK_SCORE_KCAL-7.292757-
DOCK_SCORE_KCAL-5.851082-
DOCK_SCORE_KCAL-5.089044-
DOCK_SCORE_KCAL-5.971246-
DOCK_SCORE_KCAL-5.825335-
DOCK_SCORE_NORM-0.803509-
DOCK_SCORE_NORM-0.644666-
DOCK_SCORE_NORM-0.560706-
DOCK_SCORE_NORM-0.657906-
DOCK_SCORE_NORM-0.641829-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.349930-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.072121-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.035525-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001898-
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_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_SOURCE_FILET01_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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_STRAIN_DELTA29.504205-
DOCK_STRAIN_DELTA23.791233-
DOCK_STRAIN_DELTA42.769934-
DOCK_STRAIN_DELTA38.189825-
DOCK_STRAIN_DELTA37.330686-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
EXACT_MASS515.26528202009Da
FORMULAC30H35N4O4+-
HBA6-
HBD3-
LOGP3.890260000000003-
MOL_WEIGHT515.6340000000004g/mol
QED_SCORE0.3458451674425681-
ROTATABLE_BONDS7-
TPSA94.07000000000001A^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
 1.4548909989722447 -30.5333 18 0.86 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.1058267462603015 -24.4973 15 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.112039324897603 -25.0004 10 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.597137569761292 -21.3068 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.189837539731965 -24.3895 9 0.75 - 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
311 1.4548909989722447 -0.731569 -30.5333 4 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 18 clashes; 1 protein contact clash; moderate strain Δ 29.5 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
177 3.1058267462603015 -0.719835 -24.4973 9 17 15 0.88 0.38 0.36 0.45 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 23.8 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
266 3.112039324897603 -0.617978 -25.0004 8 19 10 0.67 0.33 0.40 0.40 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.2 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
230 3.597137569761292 -0.659216 -21.3068 6 20 13 0.72 0.60 0.60 0.50 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 42.8 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
271 4.189837539731965 -0.609457 -24.3895 7 21 9 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.3 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…