Ligand profile

CHEMBL5866917

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt Q9UJM8 Formula C₁₅H₁₁N₃O₃
pchembl 8.40 ~4.0 nM
Mol. weight 281.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5866917
UniProt (similar protein)
Q9UJM8
pchembl
8.400 (~4.0 nM)
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.27 Da
LogP (Crippen) 2.99
H-bond donors 1
H-bond acceptors 5
TPSA 69.26 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₅H₁₁N₃O₃

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 69.3
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 69.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(-c2ccc3c(c2)OCO3)ccc1Oc1cnn[nH]1
InChI 
InChI=1S/C15H11N3O3/c1-4-12(21-15-8-16-18-17-15)5-2-10(1)11-3-6-13-14(7-11)20-9-19-13/h1-8H,9H2,(H,16,17,18)
InChIKey 
QDNMWTUOHYSTFW-UHFFFAOYSA-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
Activity
1184199
Binding sites
PF01070

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_04637.

PDB 41

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

Ligand PDB entry

ChEMBL 99

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)