Ligand profile

K3K

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

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

Via homolog PDB 6rg9 UniProt Q8Y8D7 Formula C₂₃H₂₆N₁₀O₈
Mol. weight 570.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K3K
PDB
6rg9
UniProt (similar protein)
Q8Y8D7
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 570.52 Da
LogP (Crippen) -3.57
H-bond donors 7
H-bond acceptors 18
TPSA 268.08 Ų
Rotatable bonds 6
Aromatic rings 4 / 6
Heavy atoms 41
Fraction sp³ C 0.48
Formula C₂₃H₂₆N₁₀O₈

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 268.1
  • −1 ≤ LogP ≤ 5 -3.57
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 570.5
  • LogP ≤ 5 -3.57
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 268.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N
InChI 
InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)
InChIKey 
DDNDMZZNOIOKKS-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)