Ligand profile

OA3

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00225 — acetyl-CoA carboxylase biotin carboxylase subunit

Via homolog PDB 2w6o UniProt P24182 Formula C₁₀H₁₃N₃O
Mol. weight 191.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OA3
PDB
2w6o
UniProt (similar protein)
P24182
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 191.23 Da
LogP (Crippen) 1.21
H-bond donors 1
H-bond acceptors 4
TPSA 68.87 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₃O

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 68.9
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 191.2
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 68.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(Cc2c(c(ncn2)N)C(=O)C1)C
InChI 
InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKey 
DYPFWRCGECJCBK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02785' 'PF02786

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_RS00225.

PDB 29

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

Ligand PDB entry

ChEMBL 15

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)