Ligand profile

CHEMBL5401045

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q721J8 Formula C₂₉H₃₆N₁₄O₈
pchembl 6.75 ~177.8 nM
Mol. weight 708.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5401045
UniProt (similar protein)
Q721J8
pchembl
6.750 (~177.8 nM)
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 708.70 Da
LogP (Crippen) -4.46
H-bond donors 9
H-bond acceptors 19
TPSA 312.09 Ų
Rotatable bonds 3
Aromatic rings 4 / 7
Heavy atoms 51
Fraction sp³ C 0.52
Formula C₂₉H₃₆N₁₄O₈

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 312.1
  • −1 ≤ LogP ≤ 5 -4.46
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 708.7
  • LogP ≤ 5 -4.46
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 312.1
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](CNC(=O)NCCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C29H36N14O8/c30-23-17-25(37-10-35-23)42(12-39-17)27-21(47)20(46)14(51-27)8-41-6-1-3-15-40-18-24(31)36-11-38-26(18)43(15)28-22(48)19(45)13(50-28)7-34-29(49)33-5-2-4-32-16(44)9-41/h10-14,19-22,27-28,45-48H,2,4-9H2,(H,32,44)(H2,30,35,37)(H2,31,36,38)(H2,33,34,49)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKey 
JUVLXNMEOQXWRD-CGZJSAOLSA-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)