Ligand profile

CHEMBL3931781

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt F1KRD8 Formula C₂₆H₃₄O₅
pchembl 6.07 ~851.1 nM
Mol. weight 426.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3931781
UniProt (similar protein)
F1KRD8
pchembl
6.070 (~851.1 nM)
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.55 Da
LogP (Crippen) 4.24
H-bond donors 1
H-bond acceptors 5
TPSA 72.83 Ų
Rotatable bonds 5
Aromatic rings 0 / 3
Heavy atoms 31
Fraction sp³ C 0.54
Formula C₂₆H₃₄O₅

Drug-likeness

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

Permeability proxy High

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 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.6
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C
InChI 
InChI=1S/C26H34O5/c1-16(21-25(6,29)15-17(2)19(4)30-21)13-11-9-8-10-12-14-24(5)22-18(3)20(27)26(24,7)23(28)31-22/h8-15,18-19,21-22,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18-,19-,21-,22-,24+,25-,26-/m0/s1
InChIKey 
KSCZOENBBUGNJI-OIPKEOGYSA-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)