Ligand profile

CHEMBL1834285

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02575 — Formate hydrogenlyase subunit 4

Via homolog UniProt P03887 Formula C₃₅H₆₁F₃O₅
pchembl 6.51 ~309.0 nM
Mol. weight 618.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1834285
UniProt (similar protein)
P03887
pchembl
6.510 (~309.0 nM)
Target protein
KP13_02575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 618.86 Da
LogP (Crippen) 9.66
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 26
Aromatic rings 0 / 2
Heavy atoms 43
Fraction sp³ C 0.91
Formula C₃₅H₆₁F₃O₅

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 9.66
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 618.9
  • LogP ≤ 5 9.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • 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](C(F)(F)F)OC2=O)O1
InChI 
InChI=1S/C35H61F3O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(39)31-25-26-32(42-31)30(40)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(35(36,37)38)43-34(28)41/h27,29-33,39-40H,2-26H2,1H3/t29-,30-,31-,32-,33-/m1/s1
InChIKey 
ITAFHFMNKNBLSD-YKNMHBIISA-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)