Ligand profile

CHEMBL1834283

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02575 — Formate hydrogenlyase subunit 4

Via homolog UniProt P03887 Formula C₃₅H₆₃FO₅
pchembl 8.54 ~2.9 nM
Mol. weight 582.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1834283
UniProt (similar protein)
P03887
pchembl
8.540 (~2.9 nM)
Target protein
KP13_02575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 582.88 Da
LogP (Crippen) 9.07
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 27
Aromatic rings 0 / 2
Heavy atoms 41
Fraction sp³ C 0.91
Formula C₃₅H₆₃FO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 76.0
  • −1 ≤ LogP ≤ 5 9.07
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 582.9
  • LogP ≤ 5 9.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](CF)OC2=O)O1
InChI 
InChI=1S/C35H63FO5/c1-2-3-4-5-6-7-11-14-17-20-23-31(37)33-25-26-34(41-33)32(38)24-21-18-15-12-9-8-10-13-16-19-22-29-27-30(28-36)40-35(29)39/h27,30-34,37-38H,2-26,28H2,1H3/t30-,31-,32-,33-,34-/m1/s1
InChIKey 
RHGSNTAYBMYTJF-SLXQPGMDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00146

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02575.

PDB 23

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 28

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)