Ligand profile

ZINC170610434

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P31327 Formula C₂₂H₂₄F₂N₂O₄
Tanimoto 0.84
Mol. weight 418.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC170610434
UniProt (similar protein)
P31327
Tanimoto
0.844
Target protein
HT085_RS00270

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.44 Da
LogP (Crippen) 3.36
H-bond donors 0
H-bond acceptors 4
TPSA 59.08 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.36
Formula C₂₂H₂₄F₂N₂O₄

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 59.1
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.4
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1
InChI 
InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14+
InChIKey 
AXEACVXVOQJBDU-OKILXGFUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4649844
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)