Ligand profile

CHEMBL3781654

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11166 Formula C₂₂H₂₁FN₆O
pchembl 6.96 ~109.6 nM
Mol. weight 404.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3781654
UniProt (similar protein)
P11166
pchembl
6.960 (~109.6 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.45 Da
LogP (Crippen) 3.29
H-bond donors 0
H-bond acceptors 7
TPSA 59.31 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.23
Formula C₂₂H₂₁FN₆O

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 59.3
  • −1 ≤ LogP ≤ 5 3.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 404.4
  • LogP ≤ 5 3.29
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChI 
InChI=1S/C22H21FN6O/c1-30-19-9-5-8-18(23)20(19)27-10-12-28(13-11-27)21-17-14-26-29(22(17)25-15-24-21)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
InChIKey 
HBBKTKCVLUQSIX-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)