Ligand profile

CHEMBL5756785

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt Q9UJM8 Formula C₁₄H₈N₄O₃S
pchembl 8.70 ~2.0 nM
Mol. weight 312.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5756785
UniProt (similar protein)
Q9UJM8
pchembl
8.700 (~2.0 nM)
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.31 Da
LogP (Crippen) 2.15
H-bond donors 2
H-bond acceptors 6
TPSA 100.99 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₄H₈N₄O₃S

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 101.0
  • −1 ≤ LogP ≤ 5 2.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.3
  • LogP ≤ 5 2.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 101.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2nccs2)c1
InChI 
InChI=1S/C14H8N4O3S/c19-14(20)12-13(17-18-16-12)21-10-3-1-2-9(8-10)4-5-11-15-6-7-22-11/h1-3,6-8H,(H,19,20)(H,16,17,18)
InChIKey 
LOJOMBNKBKVIPC-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
1225685
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)