Ligand profile

CHEMBL5435420

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02430 — putative inorganic polyphosphate/ATP-NAD kinase

Via homolog UniProt Q721J8 Formula C₂₇H₃₃N₁₃O₉S
pchembl 7.27 ~53.7 nM
Mol. weight 715.71 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5435420
UniProt (similar protein)
Q721J8
pchembl
7.270 (~53.7 nM)
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 715.71 Da
LogP (Crippen) -5.23
H-bond donors 8
H-bond acceptors 20
TPSA 317.13 Ų
Rotatable bonds 3
Aromatic rings 4 / 7
Heavy atoms 50
Fraction sp³ C 0.52
Formula C₂₇H₃₃N₁₃O₉S

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 317.1
  • −1 ≤ LogP ≤ 5 -5.23
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 715.7
  • LogP ≤ 5 -5.23
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 317.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNS(=O)(=O)CCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C27H33N13O9S/c28-22-16-24(33-9-31-22)39(11-35-16)26-20(44)19(43)13(49-26)7-38-4-1-2-14-37-17-23(29)32-10-34-25(17)40(14)27-21(45)18(42)12(48-27)6-36-50(46,47)5-3-30-15(41)8-38/h9-13,18-21,26-27,36,42-45H,3-8H2,(H,30,41)(H2,28,31,33)(H2,29,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
InChIKey 
YJUQOPPJKJBQQN-GMIOVBLFSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF01513' 'PF20143

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_02430.

PDB 52

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

Ligand PDB entry

ChEMBL 2

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)