Ligand profile

CHEMBL3931142

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt F1KRD8 Formula C₂₉H₃₈O₅
pchembl 6.33 ~467.7 nM
Mol. weight 466.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3931142
UniProt (similar protein)
F1KRD8
pchembl
6.330 (~467.7 nM)
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.62 Da
LogP (Crippen) 5.19
H-bond donors 1
H-bond acceptors 5
TPSA 72.83 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 34
Fraction sp³ C 0.52
Formula C₂₉H₃₈O₅

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 72.8
  • −1 ≤ LogP ≤ 5 5.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 466.6
  • LogP ≤ 5 5.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C[C@@](C)(O)[C@@H](C)O[C@@H]1/C(C)=C/C=C/C=C/C=C/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChI 
InChI=1S/C29H38O5/c1-18(16-27(6)25-21(4)24(30)29(27,8)26(31)34-25)14-12-10-9-11-13-15-19(2)23-20(3)17-28(7,32)22(5)33-23/h9-17,21-23,25,32H,1-8H3/b10-9+,13-11+,14-12+,18-16+,19-15+/t21-,22+,23+,25-,27+,28+,29-/m0/s1
InChIKey 
RHXSRISAJFLIHS-IJZKWTSRSA-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
PF00890

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_01189.

PDB 6

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

Ligand PDB entry

ChEMBL 5

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)