Ligand profile

ZINC77273222

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9I299 Formula C₁₈H₂₈N₄O₄S₂
Tanimoto 0.57
Mol. weight 428.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77273222
UniProt (similar protein)
Q9I299
Tanimoto
0.568
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.58 Da
LogP (Crippen) 1.36
H-bond donors 5
H-bond acceptors 5
TPSA 119.56 Ų
Rotatable bonds 9
Aromatic rings 0 / 4
Heavy atoms 28
Fraction sp³ C 0.83
Formula C₁₈H₂₈N₄O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 119.6
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.6
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@@H]2[C@H](CCCC(CCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C(=O)O)SC[C@@H]2N1
InChI 
InChI=1S/C18H28N4O4S2/c23-16(24)9(3-1-5-12-14-10(7-27-12)19-17(25)21-14)4-2-6-13-15-11(8-28-13)20-18(26)22-15/h9-15H,1-8H2,(H,23,24)(H2,19,21,25)(H2,20,22,26)/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKey 
ONCAVQWGAJQDNB-LZXPERKUSA-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)