Ligand profile

ZINC5131745

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₈H₁₁NO₈
Tanimoto 0.61
Mol. weight 249.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5131745
UniProt (similar protein)
P0A786
Tanimoto
0.609
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.17 Da
LogP (Crippen) -1.57
H-bond donors 5
H-bond acceptors 5
TPSA 161.23 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₈H₁₁NO₈

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 161.2
  • −1 ≤ LogP ≤ 5 -1.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.2
  • LogP ≤ 5 -1.57
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 161.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@H](N[C@H](CC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4+
InChIKey 
PQHYOGIRXOKOEJ-ZXZARUISSA-N

Provenance

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

Method
LigQ sequence
Query
NCD
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)