Ligand profile

ZINC1603111

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P31327 Formula C₁₄H₂₆O₄
Tanimoto 0.84
Mol. weight 258.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1603111
UniProt (similar protein)
P31327
Tanimoto
0.840
Target protein
HT085_RS00270

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.36 Da
LogP (Crippen) 3.69
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.86
Formula C₁₄H₂₆O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 74.6
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.4
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC[C@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-10-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKey 
WSFYPFLCEFLXOZ-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
SU8
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)