Ligand profile

ZINC95966269

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00230 — acetyl-CoA carboxylase biotin carboxyl carrier protein

Via homolog UniProt Q9I299 Formula C₁₃H₂₀N₂O₃S
Tanimoto 0.56
Mol. weight 284.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95966269
UniProt (similar protein)
Q9I299
Tanimoto
0.562
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.38 Da
LogP (Crippen) 1.44
H-bond donors 2
H-bond acceptors 4
TPSA 67.43 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.69
Formula C₁₃H₂₀N₂O₃S

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 67.4
  • −1 ≤ LogP ≤ 5 1.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 1.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 67.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21
InChI 
InChI=1S/C13H20N2O3S/c1-2-7-18-11(16)6-4-3-5-10-12-9(8-19-10)14-13(17)15-12/h2,9-10,12H,1,3-8H2,(H2,14,15,17)/t9-,10+,12+/m1/s1
InChIKey 
RDDIAUZJXZUUSY-SCVCMEIPSA-N

Provenance

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

Method
LigQ nearest_k
Query
BTI
Homolog
Q9I299

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_RS00230.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)