Ligand profile

Q9K

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 6z64 UniProt Q8Y8D7 Formula C₂₆H₃₄N₁₂O₇
Mol. weight 626.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Q9K
PDB
6z64
UniProt (similar protein)
Q8Y8D7
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 626.64 Da
LogP (Crippen) -3.94
H-bond donors 8
H-bond acceptors 19
TPSA 288.11 Ų
Rotatable bonds 9
Aromatic rings 4 / 6
Heavy atoms 45
Fraction sp³ C 0.54
Formula C₂₆H₃₄N₁₂O₇

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 288.1
  • −1 ≤ LogP ≤ 5 -3.94
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 626.6
  • LogP ≤ 5 -3.94
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 288.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N
InChI 
InChI=1S/C26H34N12O7/c27-4-2-6-36(7-12-17(40)19(42)25(44-12)37-11-34-15-21(28)30-9-32-23(15)37)5-1-3-14-35-16-22(29)31-10-33-24(16)38(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,39-43H,2,4-8,27H2,(H2,28,30,32)(H2,29,31,33)
InChIKey 
WXECJKFATFMCJP-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
PDB
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 51

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

Ligand PDB entry

ChEMBL 3

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)