FAIRMol

TC484

ID 1411

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(COCc3cn(CCc4cc(O)cc(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C32H39N4O5+ | MW: 559.6870000000004

LogP: 3.9503600000000025 | TPSA: 103.30000000000001

HBA/HBD: 7/3 | RotB: 10

InChIKey: MCTYGWKRGGAXHE-YTTGMZPUSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Phenol ×2 Aryl ether ×2 Ether ×3

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.746466-
DOCK_BASE_INTER_RANK-0.601813-
DOCK_BASE_INTER_RANK-0.759112-
DOCK_BASE_INTER_RANK-0.540403-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.611044-
DOCK_FINAL_RANK1.624684-
DOCK_FINAL_RANK4.647588-
DOCK_FINAL_RANK3.659223-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
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:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
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_MAX_CLASH_OVERLAP0.615828-
DOCK_MAX_CLASH_OVERLAP0.642165-
DOCK_MAX_CLASH_OVERLAP0.618063-
DOCK_MAX_CLASH_OVERLAP0.640205-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.536944-
DOCK_PRE_RANK1.490594-
DOCK_PRE_RANK4.603512-
DOCK_PRE_RANK3.568246-
DOCK_PRIMARY_POSE_ID1643-
DOCK_PRIMARY_POSE_ID2281-
DOCK_PRIMARY_POSE_ID6270-
DOCK_PRIMARY_POSE_ID9071-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:PRO234;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
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:THR45;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP385;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-24.359200-
DOCK_SCORE-18.486800-
DOCK_SCORE-29.004700-
DOCK_SCORE-20.425100-
DOCK_SCORE_INTER-30.605100-
DOCK_SCORE_INTER-24.674300-
DOCK_SCORE_INTER-31.123600-
DOCK_SCORE_INTER-22.156500-
DOCK_SCORE_INTER_KCAL-7.309906-
DOCK_SCORE_INTER_KCAL-5.893358-
DOCK_SCORE_INTER_KCAL-7.433747-
DOCK_SCORE_INTER_KCAL-5.291991-
DOCK_SCORE_INTER_NORM-0.746466-
DOCK_SCORE_INTER_NORM-0.601813-
DOCK_SCORE_INTER_NORM-0.759112-
DOCK_SCORE_INTER_NORM-0.540403-
DOCK_SCORE_INTRA6.245850-
DOCK_SCORE_INTRA6.187560-
DOCK_SCORE_INTRA2.024060-
DOCK_SCORE_INTRA1.731420-
DOCK_SCORE_INTRA_KCAL1.491796-
DOCK_SCORE_INTRA_KCAL1.477874-
DOCK_SCORE_INTRA_KCAL0.483439-
DOCK_SCORE_INTRA_KCAL0.413543-
DOCK_SCORE_INTRA_NORM0.152338-
DOCK_SCORE_INTRA_NORM0.150916-
DOCK_SCORE_INTRA_NORM0.049367-
DOCK_SCORE_INTRA_NORM0.042230-
DOCK_SCORE_KCAL-5.818097-
DOCK_SCORE_KCAL-4.415498-
DOCK_SCORE_KCAL-6.927657-
DOCK_SCORE_KCAL-4.878453-
DOCK_SCORE_NORM-0.594128-
DOCK_SCORE_NORM-0.450897-
DOCK_SCORE_NORM-0.707431-
DOCK_SCORE_NORM-0.498173-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.094866-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002314-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_FORMULAC32H39N4O5+-
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_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_NAMETC484-
DOCK_SOURCE_NAMETC484-
DOCK_SOURCE_NAMETC484-
DOCK_SOURCE_NAMETC484-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA103.300000-
DOCK_SOURCE_TPSA103.300000-
DOCK_SOURCE_TPSA103.300000-
DOCK_SOURCE_TPSA103.300000-
DOCK_STRAIN_DELTA45.546427-
DOCK_STRAIN_DELTA68.432336-
DOCK_STRAIN_DELTA31.773282-
DOCK_STRAIN_DELTA52.322317-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT14-
EXACT_MASS559.2914967680899Da
FORMULAC32H39N4O5+-
HBA7-
HBD3-
LOGP3.9503600000000025-
MOL_WEIGHT559.6870000000004g/mol
QED_SCORE0.27040856934225205-
ROTATABLE_BONDS10-
TPSA103.30000000000001A^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
 1.6246835831422717 -18.4868 14 0.74 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.61104421216062 -24.3592 16 0.80 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.659223228327489 -20.4251 11 0.73 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.64758826859403 -29.0047 17 1.00 - 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
248 1.6246835831422717 -0.601813 -18.4868 4 16 14 0.74 0.50 0.40 0.40 - no geometry warning; 17 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 68.4 Open pose
T03 — T03 1 poses · report selection_import_t03
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
288 3.61104421216062 -0.746466 -24.3592 4 20 16 0.80 0.29 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 45.5 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
263 3.659223228327489 -0.540403 -20.4251 6 16 11 0.73 0.17 0.20 0.40 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 52.3 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
174 4.64758826859403 -0.759112 -29.0047 13 19 17 1.00 0.62 0.55 0.73 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 31.8 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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