Ligand profile

K2K

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

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

Via homolog PDB 6rg8 UniProt Q8Y8D7 Formula C₁₉H₂₁N₁₁O₃
Mol. weight 451.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K2K
PDB
6rg8
UniProt (similar protein)
Q8Y8D7
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.45 Da
LogP (Crippen) -1.69
H-bond donors 6
H-bond acceptors 13
TPSA 211.82 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.37
Formula C₁₉H₂₁N₁₁O₃

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 211.8
  • −1 ≤ LogP ≤ 5 -1.69
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 451.5
  • LogP ≤ 5 -1.69
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 211.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
InChI 
InChI=1S/C19H21N11O3/c20-15-11-17(25-6-23-15)29-10(28-11)3-1-2-4-22-5-9-13(31)14(32)19(33-9)30-8-27-12-16(21)24-7-26-18(12)30/h6-9,13-14,19,22,31-32H,2,4-5H2,(H2,21,24,26)(H3,20,23,25,28,29)
InChIKey 
ZVZLLIKFDIWTQZ-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)