Ligand profile

ZINC4533843

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₂H₁₇N₃O₁₀
Tanimoto 0.55
Mol. weight 363.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4533843
UniProt (similar protein)
P0A786
Tanimoto
0.552
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.28 Da
LogP (Crippen) -3.21
H-bond donors 7
H-bond acceptors 7
TPSA 233.42 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₂H₁₇N₃O₁₀

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 233.4
  • −1 ≤ LogP ≤ 5 -3.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 363.3
  • LogP ≤ 5 -3.21
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 233.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C12H17N3O10/c13-4(1-7(16)17)10(22)14-5(2-8(18)19)11(23)15-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H,14,22)(H,15,23)(H,16,17)(H,18,19)(H,20,21)(H,24,25)/t4-,5-,6-/m0/s1
InChIKey 
VPSHHQXIWLGVDD-ZLUOBGJFSA-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)