Ligand profile

ZINC169051710

Virtual-screening candidate from ZINC.

Bound to: KP13_00581 — 6-phosphofructokinase

Via homolog UniProt Q01813 Formula C₂₄H₂₇N₅O₄
Tanimoto 0.83
Mol. weight 449.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169051710
UniProt (similar protein)
Q01813
Tanimoto
0.831
Target protein
KP13_00581

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.51 Da
LogP (Crippen) 2.84
H-bond donors 1
H-bond acceptors 8
TPSA 100.91 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 33
Fraction sp³ C 0.42
Formula C₂₄H₂₇N₅O₄

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 100.9
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)O)c3)nc2n1
InChI 
InChI=1S/C24H27N5O4/c1-15-13-32-10-8-28(15)22-19-6-7-20(17-4-3-5-18(12-17)23(30)31)25-21(19)26-24(27-22)29-9-11-33-14-16(29)2/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,30,31)/t15-,16-/m0/s1
InChIKey 
NGXAJVNTIQZDCB-HOTGVXAUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL2336325
Homolog
Q01813

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_00581.

PDB 6

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 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)