Ligand profile

CHEMBL2163857

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₅H₃₃N₅O₄
pchembl 6.68 ~208.9 nM
Mol. weight 467.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2163857
UniProt (similar protein)
P33316
pchembl
6.680 (~208.9 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.57 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 8
TPSA 115.03 Ų
Rotatable bonds 11
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.52
Formula C₂₅H₃₃N₅O₄

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 115.0
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.6
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 115.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChI 
InChI=1S/C25H33N5O4/c1-2-25(33,19-8-7-12-22(16-19)34-21-10-3-4-11-21)18-30-20(17-26-28-30)9-5-6-14-29-15-13-23(31)27-24(29)32/h7-8,12-13,15-17,21,33H,2-6,9-11,14,18H2,1H3,(H,27,31,32)/t25-/m1/s1
InChIKey 
XLTATGZZTOCZPD-RUZDIDTESA-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
Binding sites
PF00692

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_31498.

PDB 1

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

Ligand PDB entry

ChEMBL 99

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)