Ligand profile

CHEMBL2163856

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₄H₃₁N₅O₄
pchembl 6.82 ~151.4 nM
Mol. weight 453.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2163856
UniProt (similar protein)
P33316
pchembl
6.820 (~151.4 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.54 Da
LogP (Crippen) 2.24
H-bond donors 2
H-bond acceptors 8
TPSA 115.03 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.50
Formula C₂₄H₃₁N₅O₄

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 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • 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(OCC2CC2)c1
InChI 
InChI=1S/C24H31N5O4/c1-2-24(32,19-6-5-8-21(14-19)33-16-18-9-10-18)17-29-20(15-25-27-29)7-3-4-12-28-13-11-22(30)26-23(28)31/h5-6,8,11,13-15,18,32H,2-4,7,9-10,12,16-17H2,1H3,(H,26,30,31)/t24-/m1/s1
InChIKey 
QIBBBVHKHDEBPO-XMMPIXPASA-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)