Ligand profile

ZINC11638239

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₁H₁₁NO₅
Tanimoto 0.56
Mol. weight 237.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11638239
UniProt (similar protein)
P0A786
Tanimoto
0.559
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.21 Da
LogP (Crippen) 1.43
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.18
Formula C₁₁H₁₁NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.2
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChI 
InChI=1S/C11H11NO5/c1-2-9(13)12-8-4-6(10(14)15)3-7(5-8)11(16)17/h3-5H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKey 
IPUXWGIQEZKLJO-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
EOZ
Homolog
P0A786

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_01290.

PDB 18

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

Ligand PDB entry

ChEMBL 2

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)