Ligand profile

ZINC27065097

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9I299 Formula C₁₅H₂₅N₃O₂S
Tanimoto 0.57
Mol. weight 311.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27065097
UniProt (similar protein)
Q9I299
Tanimoto
0.574
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.45 Da
LogP (Crippen) 1.77
H-bond donors 3
H-bond acceptors 3
TPSA 70.23 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 21
Fraction sp³ C 0.87
Formula C₁₅H₂₅N₃O₂S

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 70.2
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.5
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CCCC1
InChI 
InChI=1S/C15H25N3O2S/c19-13(16-10-5-1-2-6-10)8-4-3-7-12-14-11(9-21-12)17-15(20)18-14/h10-12,14H,1-9H2,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1
InChIKey 
OQHPHPDMGYINRQ-OBJOEFQTSA-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)