Ligand profile

CHEMBL5270195

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0A873 Formula C₂₁H₂₇N₅O₂
pchembl 7.44 ~36.3 nM
Mol. weight 381.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5270195
UniProt (similar protein)
P0A873
pchembl
7.440 (~36.3 nM)
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.48 Da
LogP (Crippen) 1.75
H-bond donors 2
H-bond acceptors 5
TPSA 93.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 28
Fraction sp³ C 0.57
Formula C₂₁H₂₇N₅O₂

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 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.5
  • LogP ≤ 5 1.75
  • 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 
CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChI 
InChI=1S/C21H27N5O2/c1-25(17-8-15-4-5-16(9-17)24-15)19(27)11-26-18(12-2-3-12)7-13-6-14(20(22)28)10-23-21(13)26/h6-7,10,12,15-17,24H,2-5,8-9,11H2,1H3,(H2,22,28)/t15-,16+,17-
InChIKey 
DEVLSLOCLAEZQX-BJWYYQGGSA-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)