Ligand profile

ZINC239165238

Virtual-screening candidate from ZINC.

Bound to: KP13_04065 — HTH-type transcriptional regulator betI

Via homolog UniProt Q9EVJ6 Formula C₄₃H₇₅NO₁₆
Tanimoto 0.72
Mol. weight 862.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239165238
UniProt (similar protein)
Q9EVJ6
Tanimoto
0.722
Target protein
KP13_04065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 862.06 Da
LogP (Crippen) 2.68
H-bond donors 4
H-bond acceptors 17
TPSA 226.28 Ų
Rotatable bonds 12
Aromatic rings 0 / 3
Heavy atoms 60
Fraction sp³ C 0.91
Formula C₄₃H₇₅NO₁₆

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 226.3
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 862.1
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 226.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChI 
InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24-,25-,26+,27+,28+,29-,32-,34+,35+,36-,37-,38-,40+,41+,42+,43+/m1/s1
InChIKey 
NSYZCCDSJNWWJL-IOUMBKOBSA-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)