Ligand profile

ZINC239025476

Virtual-screening candidate from ZINC.

Bound to: KP13_04065 — HTH-type transcriptional regulator betI

Via homolog UniProt Q9EVJ6 Formula C₃₇H₆₅NO₁₂
Tanimoto 0.67
Mol. weight 715.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239025476
UniProt (similar protein)
Q9EVJ6
Tanimoto
0.674
Target protein
KP13_04065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 715.92 Da
LogP (Crippen) 2.78
H-bond donors 3
H-bond acceptors 13
TPSA 154.84 Ų
Rotatable bonds 7
Aromatic rings 0 / 6
Heavy atoms 50
Fraction sp³ C 0.97
Formula C₃₇H₆₅NO₁₂

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 154.8
  • −1 ≤ LogP ≤ 5 2.78
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 715.9
  • LogP ≤ 5 2.78
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 154.8
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]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@@H]2O
InChI 
InChI=1S/C37H65NO12/c1-14-24-36(9)33(42)37(10,50-36)29-18(2)16-35(8,49-29)30(48-32-26(39)23(38(11)12)15-19(3)44-32)20(4)27(21(5)31(41)46-24)47-25-17-34(7,43-13)28(40)22(6)45-25/h18-30,32-33,39-40,42H,14-17H2,1-13H3/t18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,32+,33+,34+,35-,36-,37-/m1/s1
InChIKey 
BRMNLNCFPIYRKT-NAVFAOKASA-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)