Ligand profile

ZINC4975987

Virtual-screening candidate from ZINC.

Bound to: KP13_03824 — Dihydrodipicolinate synthase

Via homolog UniProt P0A6L2 Formula C₅H₇IO₂
Tanimoto 0.65
Mol. weight 226.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4975987
UniProt (similar protein)
P0A6L2
Tanimoto
0.652
Target protein
KP13_03824

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.01 Da
LogP (Crippen) 1.50
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.40
Formula C₅H₇IO₂

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 26.3
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.0
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)/C=C\I
InChI 
InChI=1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3-
InChIKey 
AELYFQSZXFFNGP-ARJAWSKDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL456197
Homolog
P0A6L2

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_03824.

PDB 7

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

Ligand PDB entry

ChEMBL 1

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)