Ligand profile

LJZ

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

Bound to: KP13_03335 — putative nicotinate-nucleotide adenylyltransferase

Via homolog PDB 3mlb UniProt C3L5T6 Formula C₂₈H₂₄Cl₂N₆O₄
Mol. weight 579.44 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
LJZ
PDB
3mlb
UniProt (similar protein)
C3L5T6
Target protein
KP13_03335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 579.44 Da
LogP (Crippen) 5.26
H-bond donors 2
H-bond acceptors 6
TPSA 141.78 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 40
Fraction sp³ C 0.14
Formula C₂₈H₂₄Cl₂N₆O₄

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 141.8
  • −1 ≤ LogP ≤ 5 5.26
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 579.4
  • LogP ≤ 5 5.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 141.8
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1)Cl)NC(=O)CCC(=O)/N=N/C=C2C=CC(=C/N=N/C(=O)CCC(=O)Nc3c(cccc3)Cl)C=C2
InChI 
InChI=1S/C28H24Cl2N6O4/c29-21-5-1-3-7-23(21)33-25(37)13-15-27(39)35-31-17-19-9-11-20(12-10-19)18-32-36-28(40)16-14-26(38)34-24-8-4-2-6-22(24)30/h1-12,17-18H,13-16H2,(H,33,37)(H,34,38)/b19-17?,20-18?,35-31+,36-32+
InChIKey 
HTJQQXMFDMUXSX-YTDIOUJJSA-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)