Ligand profile

CHEMBL3781149

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11168 Formula C₂₁H₂₀N₆O
pchembl 7.22 ~60.3 nM
Mol. weight 372.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3781149
UniProt (similar protein)
P11168
pchembl
7.220 (~60.3 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.43 Da
LogP (Crippen) 2.85
H-bond donors 1
H-bond acceptors 7
TPSA 70.31 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.19
Formula C₂₁H₂₀N₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 70.3
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 70.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChI 
InChI=1S/C21H20N6O/c28-19-9-5-4-8-18(19)25-10-12-26(13-11-25)20-17-14-24-27(21(17)23-15-22-20)16-6-2-1-3-7-16/h1-9,14-15,28H,10-13H2
InChIKey 
UQYWHYXGIIUVRF-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)