Ligand profile

ZINC3074815

Virtual-screening candidate from ZINC.

Bound to: KP13_02102 — Delta-aminolevulinic acid dehydratase

Via homolog UniProt P0ACB2 Formula C₁₁H₁₈O₅
Tanimoto 0.83
Mol. weight 230.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3074815
UniProt (similar protein)
P0ACB2
Tanimoto
0.833
Target protein
KP13_02102

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.26 Da
LogP (Crippen) 1.85
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.73
Formula C₁₁H₁₈O₅

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 91.7
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCC(=O)CCCC(=O)O
InChI 
InChI=1S/C11H18O5/c12-9(6-4-8-11(15)16)5-2-1-3-7-10(13)14/h1-8H2,(H,13,14)(H,15,16)
InChIKey 
MEEMMABYFKSQGY-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
4OX
Homolog
P0ACB2

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_02102.

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)