Ligand profile

ZINC239347289

Virtual-screening candidate from ZINC.

Bound to: KP13_04065 — HTH-type transcriptional regulator betI

Via homolog UniProt Q9EVJ6 Formula C₃₈H₇₂N₂O₁₂
Tanimoto 0.76
Mol. weight 749.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239347289
UniProt (similar protein)
Q9EVJ6
Tanimoto
0.762
Target protein
KP13_04065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 749.00 Da
LogP (Crippen) 1.90
H-bond donors 5
H-bond acceptors 14
TPSA 180.08 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 52
Fraction sp³ C 0.97
Formula C₃₈H₇₂N₂O₁₂

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 180.1
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 749.0
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 180.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O
InChI 
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+/m0/s1
InChIKey 
MQTOSJVFKKJCRP-UHTOEMMWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CTY
Homolog
Q9EVJ6

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_04065.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 23

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

Compound Similarity (Tanimoto)