Ligand profile

ZINC238901136

Virtual-screening candidate from ZINC.

Bound to: KP13_04065 — HTH-type transcriptional regulator betI

Via homolog UniProt Q9EVJ6 Formula C₃₉H₇₄N₂O₁₁
Tanimoto 0.69
Mol. weight 747.02 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238901136
UniProt (similar protein)
Q9EVJ6
Tanimoto
0.690
Target protein
KP13_04065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 747.02 Da
LogP (Crippen) 3.18
H-bond donors 4
H-bond acceptors 13
TPSA 159.85 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 52
Fraction sp³ C 0.97
Formula C₃₉H₇₄N₂O₁₁

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 159.8
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 747.0
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 159.8
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]2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI 
InChI=1S/C39H74N2O11/c1-16-29-39(11,46)32(42)26(7)41(14)20-21(2)18-37(9,45)34(52-36-23(4)28(40(12)13)17-22(3)48-36)24(5)31(25(6)35(44)50-29)51-30-19-38(10,47-15)33(43)27(8)49-30/h21-34,36,42-43,45-46H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32-,33-,34+,36+,37-,38+,39-/m1/s1
InChIKey 
LEIREUVKAOIOTM-LBJUXFAWSA-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)