FAIRMol

TC342

ID 656

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

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@](C)(COCc1cn(CCc3ccc(O)c(O)c3)nn1)C[NH2+]2

Formula: C30H35N4O5+ | MW: 531.6330000000003

LogP: 3.7926600000000033 | TPSA: 126.47000000000001

HBA/HBD: 7/4 | RotB: 8

InChIKey: WTSSULVHHGPYHZ-PMERELPUSA-O

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 ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×3

Functional group

Phenol ×3 Aryl ether Ether ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.756631-
DOCK_BASE_INTER_RANK-0.853891-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK5.637649-
DOCK_FINAL_RANK1.593094-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613011-
DOCK_MAX_CLASH_OVERLAP0.652963-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.546020-
DOCK_PRE_RANK1.515612-
DOCK_PRIMARY_POSE_ID297-
DOCK_PRIMARY_POSE_ID4290-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL211-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-15.930900-
DOCK_SCORE-21.059400-
DOCK_SCORE_INTER-29.508600-
DOCK_SCORE_INTER-33.301800-
DOCK_SCORE_INTER_KCAL-7.048011-
DOCK_SCORE_INTER_KCAL-7.954002-
DOCK_SCORE_INTER_NORM-0.756631-
DOCK_SCORE_INTER_NORM-0.853891-
DOCK_SCORE_INTRA13.577700-
DOCK_SCORE_INTRA12.242400-
DOCK_SCORE_INTRA_KCAL3.242979-
DOCK_SCORE_INTRA_KCAL2.924048-
DOCK_SCORE_INTRA_NORM0.348145-
DOCK_SCORE_INTRA_NORM0.313907-
DOCK_SCORE_KCAL-3.805032-
DOCK_SCORE_KCAL-5.029953-
DOCK_SCORE_NORM-0.408486-
DOCK_SCORE_NORM-0.539984-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_STRAIN_DELTA52.576538-
DOCK_STRAIN_DELTA46.939645-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT07-
EXACT_MASS531.2601966400899Da
FORMULAC30H35N4O5+-
HBA7-
HBD4-
LOGP3.7926600000000033-
MOL_WEIGHT531.6330000000003g/mol
QED_SCORE0.20127954178620655-
ROTATABLE_BONDS8-
TPSA126.47000000000001A^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
 1.5930935864572577 -21.0594 13 0.68 - Best pose
T01 T01 selection_import_t01 1
native pose available
 5.6376494985889005 -15.9309 15 0.71 - 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
227 1.5930935864572577 -0.853891 -21.0594 8 16 13 0.68 0.50 0.40 0.40 - no geometry warning; 18 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 46.9 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
297 5.6376494985889005 -0.756631 -15.9309 5 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 17 clashes; 3 protein clashes; high strain Δ 52.6 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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