Ligand profile

CHEMBL3235142

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P23921 Formula C₁₅H₂₁F₂N₅O₄
Mol. weight 373.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3235142
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.36 Da
LogP (Crippen) -1.07
H-bond donors 3
H-bond acceptors 8
TPSA 122.71 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.67
Formula C₁₅H₂₁F₂N₅O₄

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 122.7
  • −1 ≤ LogP ≤ 5 -1.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 -1.07
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 122.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@@H]2O[C@H](CNCCN3CCCC3=O)[C@@H](O)C2(F)F)c(=O)n1
InChI 
InChI=1S/C15H21F2N5O4/c16-15(17)12(24)9(8-19-4-7-21-5-1-2-11(21)23)26-13(15)22-6-3-10(18)20-14(22)25/h3,6,9,12-13,19,24H,1-2,4-5,7-8H2,(H2,18,20,25)/t9-,12-,13-/m1/s1
InChIKey 
SZESVJFNJNONTA-OASPWFOLSA-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)