Ligand profile

CJW

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

Bound to: KP13_00676 — Maltodextrin phosphorylase

Via homolog PDB 6f3l UniProt P00489 Formula C₁₉H₁₉N₃O₇
Mol. weight 401.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CJW
PDB
6f3l
UniProt (similar protein)
P00489
Target protein
KP13_00676

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.38 Da
LogP (Crippen) -0.16
H-bond donors 6
H-bond acceptors 8
TPSA 169.02 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.32
Formula C₁₉H₁₉N₃O₇

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 169.0
  • −1 ≤ LogP ≤ 5 -0.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 401.4
  • LogP ≤ 5 -0.16
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 169.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI 
InChI=1S/C19H19N3O7/c23-7-12-13(24)14(25)15(26)16(29-12)18-20-17(21-22-18)10-3-1-9-6-11(19(27)28)4-2-8(9)5-10/h1-6,12-16,23-26H,7H2,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKey 
NMFYLVHJQQLQJL-IBEHDNSVSA-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
PF00343

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_00676.

PDB 121

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

Ligand PDB entry

ChEMBL 100

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)