Ligand profile

CHEMBL5993213

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03807 — Protein-tyrosine-phosphatase in cps region

Via homolog UniProt P24666 Formula C₃₀H₃₁N₃O₂
pchembl 6.30 ~501.2 nM
Mol. weight 465.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5993213
UniProt (similar protein)
P24666
pchembl
6.300 (~501.2 nM)
Target protein
KP13_03807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.60 Da
LogP (Crippen) 6.46
H-bond donors 1
H-bond acceptors 4
TPSA 54.46 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.27
Formula C₃₀H₃₁N₃O₂

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 54.5
  • −1 ≤ LogP ≤ 5 6.46
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 465.6
  • LogP ≤ 5 6.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2cc(Nc3cccc(CC4CCN(C(C)=O)CC4)c3)c3ccccc3n2)cc1
InChI 
InChI=1S/C30H31N3O2/c1-21(34)33-16-14-22(15-17-33)18-23-6-5-7-25(19-23)31-30-20-29(24-10-12-26(35-2)13-11-24)32-28-9-4-3-8-27(28)30/h3-13,19-20,22H,14-18H2,1-2H3,(H,31,32)
InChIKey 
ISDISEHDRKDDDL-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
ChEMBL
Activity
1128171
Binding sites
PF01451

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_03807.

PDB 11

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

Ligand PDB entry

ChEMBL 99

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)