Ligand profile

CHEMBL3894201

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt F1KRD8 Formula C₂₆H₃₂O₄
pchembl 6.08 ~831.8 nM
Mol. weight 408.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3894201
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 408.54 Da
LogP (Crippen) 5.05
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 5
Aromatic rings 0 / 3
Heavy atoms 30
Fraction sp³ C 0.46
Formula C₂₆H₃₂O₄

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 52.6
  • −1 ≤ LogP ≤ 5 5.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 5.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1C=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/C26H32O4/c1-16(21-18(3)15-17(2)20(5)29-21)13-11-9-8-10-12-14-25(6)23-19(4)22(27)26(25,7)24(28)30-23/h8-15,19-21,23H,2H2,1,3-7H3/b10-8+,11-9+,14-12+,16-13+/t19-,20-,21-,23-,25+,26-/m0/s1
InChIKey 
KOLYMIXVPBUCMY-RFYDWFOGSA-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)