Ligand profile

JJZ

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

Bound to: KP13_03335 — putative nicotinate-nucleotide adenylyltransferase

Via homolog PDB 3mla UniProt C3L5T6 Formula C₂₅H₂₀ClN₃O₂
Mol. weight 429.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JJZ
PDB
3mla
UniProt (similar protein)
C3L5T6
Target protein
KP13_03335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.91 Da
LogP (Crippen) 5.52
H-bond donors 2
H-bond acceptors 3
TPSA 70.56 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.08
Formula C₂₅H₂₀ClN₃O₂

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 70.6
  • −1 ≤ LogP ≤ 5 5.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 429.9
  • LogP ≤ 5 5.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl
InChI 
InChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)
InChIKey 
OJLFRDWWYAPUAJ-UHFFFAOYSA-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
PF01467

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03335.

PDB 6

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)