Ligand profile

CHEMBL4787313

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03141 — Uridine kinase

Via homolog UniProt Q9BZX2 Formula C₃₅H₄₃ClN₄O₈S
Mol. weight 715.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4787313
UniProt (similar protein)
Q9BZX2
Target protein
KP13_03141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 715.27 Da
LogP (Crippen) 0.35
H-bond donors 3
H-bond acceptors 9
TPSA 129.49 Ų
Rotatable bonds 16
Aromatic rings 3 / 7
Heavy atoms 49
Fraction sp³ C 0.51
Formula C₃₅H₄₃ClN₄O₈S

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 129.5
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 715.3
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 129.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChI 
InChI=1S/C35H42N4O8S.ClH/c1-42-34-25-19-39-10-8-23-17-29-30(47-21-46-29)18-24(23)27(39)16-22(25)6-7-28(34)45-15-14-44-13-12-43-11-9-36-32(40)5-3-2-4-31-33-26(20-48-31)37-35(41)38-33;/h6-7,16-19,26,31,33H,2-5,8-15,20-21H2,1H3,(H2-,36,37,38,40,41);1H/t26-,31-,33-;/m0./s1
InChIKey 
HQIAABYXCUQXQJ-FMPIMLGNSA-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
Binding sites
PF00485

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_03141.

PDB 12

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

Ligand PDB entry

ChEMBL 1

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)