Ligand profile

ZINC3581021

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q6CP22 Formula C₆H₁₀O₈
Tanimoto 0.69
Mol. weight 210.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3581021
UniProt (similar protein)
Q6CP22
Tanimoto
0.692
Target protein
HT085_RS00230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.14 Da
LogP (Crippen) -3.40
H-bond donors 6
H-bond acceptors 6
TPSA 155.52 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.67
Formula C₆H₁₀O₈

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 155.5
  • −1 ≤ LogP ≤ 5 -3.40
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 210.1
  • LogP ≤ 5 -3.40
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 155.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChI 
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1
InChIKey 
DSLZVSRJTYRBFB-GJPGBQJBSA-N

Provenance

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

Method
LigQ nearest_k
Query
TAR
Homolog
Q6CP22

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)