Ligand profile

CHEMBL3235143

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P23921 Formula C₁₅H₂₀F₂N₆O₃
Mol. weight 370.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3235143
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.36 Da
LogP (Crippen) -0.20
H-bond donors 3
H-bond acceptors 9
TPSA 120.22 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.53
Formula C₁₅H₂₀F₂N₆O₃

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 120.2
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.4
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 120.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](NC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)c1ccnn1C
InChI 
InChI=1S/C15H20F2N6O3/c1-8(9-3-5-20-22(9)2)19-7-10-12(24)15(16,17)13(26-10)23-6-4-11(18)21-14(23)25/h3-6,8,10,12-13,19,24H,7H2,1-2H3,(H2,18,21,25)/t8-,10+,12+,13+/m0/s1
InChIKey 
CDBCTWUUDGXUII-VVUYAAESSA-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)