Ligand profile

CHEMBL6007223

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P24666 Formula C₃₀H₄₁N₅O
pchembl 6.30 ~501.2 nM
Mol. weight 487.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6007223
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 487.69 Da
LogP (Crippen) 5.17
H-bond donors 3
H-bond acceptors 5
TPSA 69.29 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.47
Formula C₃₀H₄₁N₅O

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 69.3
  • −1 ≤ LogP ≤ 5 5.17
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 487.7
  • LogP ≤ 5 5.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 69.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C30H41N5O/c1-3-35(4-2)20-19-33-30(36)25-15-13-24(14-16-25)28-21-29(26-11-5-6-12-27(26)34-28)32-18-8-10-23-9-7-17-31-22-23/h5-6,11-16,21,23,31H,3-4,7-10,17-20,22H2,1-2H3,(H,32,34)(H,33,36)
InChIKey 
LPKBQBDIHXQTFH-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
1128396
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)