Ligand profile

ZINC39935771

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9I299 Formula C₁₂H₂₂N₄O₂S
Tanimoto 0.56
Mol. weight 286.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39935771
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 286.40 Da
LogP (Crippen) -0.21
H-bond donors 4
H-bond acceptors 4
TPSA 96.25 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.83
Formula C₁₂H₂₂N₄O₂S

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 96.2
  • −1 ≤ LogP ≤ 5 -0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 -0.21
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21
InChI 
InChI=1S/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/t8-,9+,11-/m1/s1
InChIKey 
BNCJEZWKLUBUBB-WCABBAIRSA-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)