Ligand profile

ZINC39397035

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00270 — glutamine-hydrolyzing carbamoyl-phosphate synthase small subunit

Via homolog UniProt P31327 Formula C₁₉H₂₀N₂O₆
Tanimoto 0.80
Mol. weight 372.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39397035
UniProt (similar protein)
P31327
Tanimoto
0.800
Target protein
HT085_RS00270

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.38 Da
LogP (Crippen) 2.29
H-bond donors 3
H-bond acceptors 5
TPSA 113.96 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₂₀N₂O₆

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 114.0
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 114.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChI 
InChI=1S/C19H20N2O6/c22-17(23)16(21-19(25)27-13-15-9-5-2-6-10-15)11-20-18(24)26-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)/t16-/m1/s1
InChIKey 
YTQKWTMXEWAKAJ-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
NX6
Homolog
P31327

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00270.

PDB 14

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

Ligand PDB entry

ChEMBL 7

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)