Ligand profile

CHEMBL3235141

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P23921 Formula C₁₄H₁₆F₂N₄O₄
Mol. weight 342.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3235141
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.30 Da
LogP (Crippen) 0.10
H-bond donors 3
H-bond acceptors 8
TPSA 115.54 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.43
Formula C₁₄H₁₆F₂N₄O₄

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 115.5
  • −1 ≤ LogP ≤ 5 0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.3
  • LogP ≤ 5 0.10
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 115.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@@H]2O[C@H](CNCc3ccco3)[C@@H](O)C2(F)F)c(=O)n1
InChI 
InChI=1S/C14H16F2N4O4/c15-14(16)11(21)9(7-18-6-8-2-1-5-23-8)24-12(14)20-4-3-10(17)19-13(20)22/h1-5,9,11-12,18,21H,6-7H2,(H2,17,19,22)/t9-,11-,12-/m1/s1
InChIKey 
YKYUKDSMLRKWMD-YUSALJHKSA-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)