Ligand profile

ZINC75611263

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9I299 Formula C₁₃H₂₁N₃O₄S
Tanimoto 0.57
Mol. weight 315.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC75611263
UniProt (similar protein)
Q9I299
Tanimoto
0.571
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.39 Da
LogP (Crippen) 0.00
H-bond donors 3
H-bond acceptors 5
TPSA 96.53 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 21
Fraction sp³ C 0.77
Formula C₁₃H₂₁N₃O₄S

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 96.5
  • −1 ≤ LogP ≤ 5 0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.4
  • LogP ≤ 5 0.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 96.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21
InChI 
InChI=1S/C13H21N3O4S/c1-20-11(18)6-14-10(17)5-3-2-4-9-12-8(7-21-9)15-13(19)16-12/h8-9,12H,2-7H2,1H3,(H,14,17)(H2,15,16,19)/t8-,9+,12-/m1/s1
InChIKey 
KZDUFSRXXIPTOY-VDDIYKPWSA-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)