Ligand profile

6JQ

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

Bound to: KP13_03933 — Pirin-like protein

Via homolog PDB 5jct UniProt O00625 Formula C₃₃H₃₄N₄O₄
Mol. weight 550.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6JQ
PDB
5jct
UniProt (similar protein)
O00625
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 550.66 Da
LogP (Crippen) 5.85
H-bond donors 2
H-bond acceptors 6
TPSA 92.79 Ų
Rotatable bonds 8
Aromatic rings 4 / 6
Heavy atoms 41
Fraction sp³ C 0.30
Formula C₃₃H₃₄N₄O₄

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 92.8
  • −1 ≤ LogP ≤ 5 5.85
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 550.7
  • LogP ≤ 5 5.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6
InChI 
InChI=1S/C33H34N4O4/c1-22-6-10-27(35-32(38)25-9-13-30-31(20-25)41-18-17-40-30)21-29(22)36-33(39)24-8-12-28-23(19-24)7-11-26(34-28)5-4-16-37-14-2-3-15-37/h6-13,19-21H,2-5,14-18H2,1H3,(H,35,38)(H,36,39)
InChIKey 
VJPIHBNUZAVUAJ-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
PF02678

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_03933.

PDB 4

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

Ligand PDB entry

ChEMBL 10

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)