Ligand profile

CHEMBL4634839

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11169 Formula C₂₉H₃₂N₆O₃
pchembl 7.48 ~33.1 nM
Mol. weight 512.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4634839
UniProt (similar protein)
P11169
pchembl
7.480 (~33.1 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.61 Da
LogP (Crippen) 5.03
H-bond donors 3
H-bond acceptors 7
TPSA 114.05 Ų
Rotatable bonds 10
Aromatic rings 4 / 5
Heavy atoms 38
Fraction sp³ C 0.31
Formula C₂₉H₃₂N₆O₃

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 5.03
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 512.6
  • LogP ≤ 5 5.03
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 114.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1
InChI 
InChI=1S/C29H32N6O3/c1-3-22(4-2)32-27(36)18-38-24-7-5-6-20(14-24)28-34-26-12-13-37-17-25(26)29(35-28)33-23-10-8-19(9-11-23)21-15-30-31-16-21/h5-11,14-16,22H,3-4,12-13,17-18H2,1-2H3,(H,30,31)(H,32,36)(H,33,34,35)
InChIKey 
INYZDEIOOLAMSY-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)