Ligand profile

ZINC13542455

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00225 — acetyl-CoA carboxylase biotin carboxylase subunit

Via homolog UniProt Q2K340 Formula C₁₆H₂₈N₄O₄S
Tanimoto 1.00
Mol. weight 372.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13542455
UniProt (similar protein)
Q2K340
Tanimoto
1.000
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.49 Da
LogP (Crippen) 0.41
H-bond donors 5
H-bond acceptors 5
TPSA 133.55 Ų
Rotatable bonds 11
Aromatic rings 0 / 2
Heavy atoms 25
Fraction sp³ C 0.81
Formula C₁₆H₂₈N₄O₄S

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 133.5
  • −1 ≤ LogP ≤ 5 0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 0.41
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 133.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O
InChI 
InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11+,12+,14+/m1/s1
InChIKey 
BAQMYDQNMFBZNA-UHXUPSOCSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BYT
Homolog
Q2K340

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_RS00225.

PDB 30

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 15

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)