Ligand profile

ZINC2560966

Virtual-screening candidate from ZINC.

Bound to: KP13_31540 — Aspartate--ammonia ligase

Via homolog UniProt P00963 Formula C₉H₁₇N₃O₄
Tanimoto 0.50
Mol. weight 231.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2560966
UniProt (similar protein)
P00963
Tanimoto
0.500
Target protein
KP13_31540

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.25 Da
LogP (Crippen) -1.59
H-bond donors 4
H-bond acceptors 4
TPSA 135.51 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₇N₃O₄

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 135.5
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 135.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChI 
InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
InChIKey 
KWBQPGIYEZKDEG-FSPLSTOPSA-N

Provenance

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

Method
LigQ sequence
Query
ASN
Homolog
P00963

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_31540.

ZINC 6

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)