Ligand profile

ZINC33874414

Virtual-screening candidate from ZINC.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt I3LVF1 Formula C₁₆H₁₀BrNO₃
Tanimoto 1.00
Mol. weight 344.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33874414
UniProt (similar protein)
I3LVF1
Tanimoto
1.000
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.16 Da
LogP (Crippen) 3.04
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₆H₁₀BrNO₃

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 66.4
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.2
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
InChI 
InChI=1S/C16H10BrNO3/c17-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13-14(19)16(21)18-15(13)20/h1-8H,(H2,18,19,20,21)
InChIKey 
WMLWRZOUOGMDNS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL4848350
Homolog
I3LVF1

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)