Ligand profile

CHEMBL2163854

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₄H₃₁N₅O₃
pchembl 7.54 ~28.8 nM
Mol. weight 437.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2163854
UniProt (similar protein)
P33316
pchembl
7.540 (~28.8 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.54 Da
LogP (Crippen) 3.13
H-bond donors 1
H-bond acceptors 7
TPSA 94.80 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₄H₃₁N₅O₃

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 94.8
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.5
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 94.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChI 
InChI=1S/C24H31N5O3/c1-2-19(20-6-5-8-22(14-20)32-17-18-9-10-18)16-29-21(15-25-27-29)7-3-4-12-28-13-11-23(30)26-24(28)31/h5-6,8,11,13-15,18-19H,2-4,7,9-10,12,16-17H2,1H3,(H,26,30,31)/t19-/m0/s1
InChIKey 
IFBUOQDMVVSERY-IBGZPJMESA-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)