Ligand profile

OA1

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

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

Via homolog PDB 2w6m UniProt P24182 Formula C₁₀H₇BrN₂O₂
Mol. weight 267.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OA1
PDB
2w6m
UniProt (similar protein)
P24182
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.08 Da
LogP (Crippen) 2.25
H-bond donors 1
H-bond acceptors 4
TPSA 69.12 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₀H₇BrN₂O₂

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 69.1
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.1
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 69.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Br)C(=O)c2cnc(o2)N
InChI 
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
InChIKey 
YDCMMVTWXORJGO-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)