Ligand profile

ZINC104144869

Virtual-screening candidate from ZINC.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₁₈H₂₈N₆O₄
Tanimoto 0.60
Mol. weight 392.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104144869
UniProt (similar protein)
C3SIU2
Tanimoto
0.600
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.46 Da
LogP (Crippen) 0.50
H-bond donors 4
H-bond acceptors 9
TPSA 148.41 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.67
Formula C₁₈H₂₈N₆O₄

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 148.4
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 392.5
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 148.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C18H28N6O4/c1-2-3-4-5-6-7-8-20-17(27)14-12(25)13(26)18(28-14)24-10-23-11-15(19)21-9-22-16(11)24/h9-10,12-14,18,25-26H,2-8H2,1H3,(H,20,27)(H2,19,21,22)/t12-,13+,14-,18-/m1/s1
InChIKey 
MCDJAMMIINNDNH-KYZVSKTDSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL1939723
Homolog
C3SIU2

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_00571.

ChEMBL 22

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)