Ligand profile

CHEMBL3664401

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₉H₃₅N₃O₇S
pchembl 6.68 ~208.9 nM
Mol. weight 569.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664401
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 569.68 Da
LogP (Crippen) 3.19
H-bond donors 2
H-bond acceptors 8
TPSA 128.72 Ų
Rotatable bonds 16
Aromatic rings 3 / 5
Heavy atoms 40
Fraction sp³ C 0.45
Formula C₂₉H₃₅N₃O₇S

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 128.7
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 569.7
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 128.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChI 
InChI=1S/C29H35N3O7S/c33-27-12-13-32(29(34)30-27)20-37-14-3-15-40(35,36)31-28(23-4-1-6-25(16-23)38-18-21-8-9-21)24-5-2-7-26(17-24)39-19-22-10-11-22/h1-2,4-7,12-13,16-17,21-22,28,31H,3,8-11,14-15,18-20H2,(H,30,33,34)
InChIKey 
ZHNOVYIFKNTPNO-UHFFFAOYSA-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
219074
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)