Ligand profile

ZINC4822737

Virtual-screening candidate from ZINC.

Bound to: KP13_02102 — Delta-aminolevulinic acid dehydratase

Via homolog UniProt P0ACB2 Formula C₁₈H₃₅NO₃
Tanimoto 0.68
Mol. weight 313.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4822737
UniProt (similar protein)
P0ACB2
Tanimoto
0.682
Target protein
KP13_02102

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.48 Da
LogP (Crippen) 4.45
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.89
Formula C₁₈H₃₅NO₃

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 80.4
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.5
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCCCCCCC(=O)CCCCCC(=O)O
InChI 
InChI=1S/C18H35NO3/c19-16-12-7-5-3-1-2-4-6-9-13-17(20)14-10-8-11-15-18(21)22/h1-16,19H2,(H,21,22)
InChIKey 
SGMHLRKWUKZMFD-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)