Ligand profile

JZL

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 3jzi UniProt P24182 Formula C₂₃H₂₈ClN₅O₂
Mol. weight 441.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JZL
PDB
3jzi
UniProt (similar protein)
P24182
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.96 Da
LogP (Crippen) 3.92
H-bond donors 4
H-bond acceptors 6
TPSA 119.19 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.39
Formula C₂₃H₂₈ClN₅O₂

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 119.2
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.0
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 119.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]4O)N)C(=O)N)Cl
InChI 
InChI=1S/C23H28ClN5O2/c24-17-8-5-4-6-14(17)12-27-23-28-19-11-16(22(26)31)10-18(25)21(19)29(23)13-15-7-2-1-3-9-20(15)30/h4-6,8,10-11,15,20,30H,1-3,7,9,12-13,25H2,(H2,26,31)(H,27,28)/t15-,20-/m0/s1
InChIKey 
AQAQDMCJHAROPH-YWZLYKJASA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02786

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 29

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 50

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

Compound Similarity (Tanimoto)