FAIRMol

Z754926486

ID 5286

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)N[C@]2(CC[N@@H+](CC(C)C)CC2)[NH+]=5)=N/C(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

Formula: C46H64N4O11+2 | MW: 849.0349999999996

LogP: 1.412920000000008 | TPSA: 211.84999999999997

HBA/HBD: 12/7 | RotB: 4

InChIKey: ZWBTYMGEBZUQTK-DVZQDHQMSA-P

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N H-bond acceptor O ×7 H-bond donor ×7 Gatekeeper aromatic ×2 Ionizable base ×2 Michael acceptor (extended) Metal chelator ×2

Functional group

Carbonyl ×3 Ketone Ester Secondary amine Alcohol ×2 Phenol ×2 Aryl ether Enone Ether ×4 Alkene ×3 Enol ether Acetal Dienophile

Ring system

Benzene ×2 Piperidine Naphthalene Dihydrobenzofuran Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.344611-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.931715-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.569552-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.680842-
DOCK_PRIMARY_POSE_ID13309-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5c(c4c3C2=O)NC2(CC[NH2+]CC2)[NH+]=5)=N1-
DOCK_SCORE-12.893600-
DOCK_SCORE_INTER-21.021300-
DOCK_SCORE_INTER_KCAL-5.020853-
DOCK_SCORE_INTER_NORM-0.344611-
DOCK_SCORE_INTRA8.127640-
DOCK_SCORE_INTRA_KCAL1.941254-
DOCK_SCORE_INTRA_NORM0.133240-
DOCK_SCORE_KCAL-3.079585-
DOCK_SCORE_NORM-0.211371-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC46H64N4O11+2-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HEAVY_ATOMS61.000000-
DOCK_SOURCE_LOGP1.412920-
DOCK_SOURCE_MW849.035000-
DOCK_SOURCE_NAMEZ754926486-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA211.850000-
DOCK_STRAIN_DELTA109.779226-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS848.45606170818Da
FORMULAC46H64N4O11+2-
HBA12-
HBD7-
LOGP1.412920000000008-
MOL_WEIGHT849.0349999999996g/mol
QED_SCORE0.17217831727340827-
ROTATABLE_BONDS4-
TPSA211.84999999999997A^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
T20 T20 selection_import_t20 1
native pose available
 3.9317153054034537 -12.8936 8 1.00 - Best pose
T20 — T20 1 poses · report selection_import_t20
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
430 3.9317153054034537 -0.344611 -12.8936 7 12 8 1.00 1.00 1.00 1.00 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 109.8 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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