Ligand profile

ZINC22052067

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9I299 Formula C₁₂H₁₉N₃O₄S
Tanimoto 0.61
Mol. weight 301.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22052067
UniProt (similar protein)
Q9I299
Tanimoto
0.609
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.37 Da
LogP (Crippen) -0.09
H-bond donors 4
H-bond acceptors 4
TPSA 107.53 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 0.75
Formula C₁₂H₁₉N₃O₄S

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 107.5
  • −1 ≤ LogP ≤ 5 -0.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.4
  • LogP ≤ 5 -0.09
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 107.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
InChI 
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)/t7-,8-,11-/m0/s1
InChIKey 
CCNCEKNYUXATHY-LAEOZQHASA-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)