Ligand profile

CHEMBL3921174

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt F1KRD8 Formula C₂₇H₃₆O₅
pchembl 6.08 ~831.8 nM
Mol. weight 440.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3921174
UniProt (similar protein)
F1KRD8
pchembl
6.080 (~831.8 nM)
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.58 Da
LogP (Crippen) 4.90
H-bond donors 0
H-bond acceptors 5
TPSA 61.83 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 32
Fraction sp³ C 0.56
Formula C₂₇H₃₆O₅

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 61.8
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.6
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@]1(C)C=C(C)[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/C27H36O5/c1-17(21-18(2)16-26(6,30-8)20(4)31-21)14-12-10-9-11-13-15-25(5)23-19(3)22(28)27(25,7)24(29)32-23/h9-16,19-21,23H,1-8H3/b11-9+,12-10+,15-13+,17-14+/t19-,20-,21-,23-,25+,26-,27-/m0/s1
InChIKey 
ZZHUVYAGNIVYSL-JONIHXIWSA-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)