Ligand profile

CHEMBL3235144

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00958 — Ribonucleoside-diphosphate reductase 1 subunit alpha

Via homolog UniProt P23921 Formula C₁₅H₁₈F₂N₆O₃
Mol. weight 368.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3235144
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.34 Da
LogP (Crippen) -0.57
H-bond donors 2
H-bond acceptors 9
TPSA 111.43 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.53
Formula C₁₅H₁₈F₂N₆O₃

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 111.4
  • −1 ≤ LogP ≤ 5 -0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.3
  • LogP ≤ 5 -0.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 111.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@@H]2O[C@H](CN3CCn4nccc4C3)[C@@H](O)C2(F)F)c(=O)n1
InChI 
InChI=1S/C15H18F2N6O3/c16-15(17)12(24)10(8-21-5-6-23-9(7-21)1-3-19-23)26-13(15)22-4-2-11(18)20-14(22)25/h1-4,10,12-13,24H,5-8H2,(H2,18,20,25)/t10-,12-,13-/m1/s1
InChIKey 
MKUIYMQGVZUIHW-RAIGVLPGSA-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
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00317' 'PF02867

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_00958.

PDB 16

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

Ligand PDB entry

ChEMBL 8

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)