Ligand profile

CHEMBL4645691

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11169 Formula C₂₈H₃₀N₆O₃
pchembl 7.92 ~12.0 nM
Mol. weight 498.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4645691
UniProt (similar protein)
P11169
pchembl
7.920 (~12.0 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.59 Da
LogP (Crippen) 4.99
H-bond donors 3
H-bond acceptors 7
TPSA 114.05 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 37
Fraction sp³ C 0.29
Formula C₂₈H₃₀N₆O₃

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 114.1
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.6
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 114.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChI 
InChI=1S/C28H30N6O3/c1-4-28(2,3)34-25(35)17-37-22-7-5-6-19(12-22)26-32-24-16-36-15-23(24)27(33-26)31-21-10-8-18(9-11-21)20-13-29-30-14-20/h5-14H,4,15-17H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33)
InChIKey 
JLQMBEWNDJCPLV-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
Binding sites
PF00083

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_05210.

PDB 4

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)