Ligand profile

CHEMBL5269867

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02423 — tRNA (guanine-N(1)-)-methyltransferase

Via homolog UniProt P0A873 Formula C₂₀H₂₇N₅O₂
pchembl 7.02 ~95.5 nM
Mol. weight 369.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5269867
UniProt (similar protein)
P0A873
pchembl
7.020 (~95.5 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.47 Da
LogP (Crippen) 1.47
H-bond donors 2
H-bond acceptors 5
TPSA 93.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.55
Formula C₂₀H₂₇N₅O₂

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 93.3
  • −1 ≤ LogP ≤ 5 1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.5
  • LogP ≤ 5 1.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 93.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CCN1
InChI 
InChI=1S/C20H27N5O2/c1-12(2)16-10-24(6-5-22-16)18(26)11-25-17(13-3-4-13)8-14-7-15(19(21)27)9-23-20(14)25/h7-9,12-13,16,22H,3-6,10-11H2,1-2H3,(H2,21,27)/t16-/m1/s1
InChIKey 
VUPZMHFOYKBVDI-MRXNPFEDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF01746

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_02423.

PDB 89

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 37

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)