Ligand profile

ZINC584905214

Virtual-screening candidate from ZINC.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₁₉H₃₂N₈O₅
Tanimoto 0.66
Mol. weight 452.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC584905214
UniProt (similar protein)
C3SIU2
Tanimoto
0.658
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.52 Da
LogP (Crippen) -1.92
H-bond donors 5
H-bond acceptors 12
TPSA 189.11 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.68
Formula C₁₉H₃₂N₈O₅

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 189.1
  • −1 ≤ LogP ≤ 5 -1.92
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 -1.92
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 189.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKey 
FYXRZDCUJHGULY-URQYDQELSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL1939708
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)