Ligand profile

E9A

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03335 — putative nicotinate-nucleotide adenylyltransferase

Via homolog PDB 6buv UniProt P9WJJ5 Formula C₂₇H₃₅N₂O₃⁺
Mol. weight 435.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E9A
PDB
6buv
UniProt (similar protein)
P9WJJ5
Target protein
KP13_03335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.59 Da
LogP (Crippen) 5.05
H-bond donors 0
H-bond acceptors 4
TPSA 44.34 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.48
Formula C₂₇H₃₅N₂O₃⁺

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 44.3
  • −1 ≤ LogP ≤ 5 5.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 435.6
  • LogP ≤ 5 5.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 44.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
InChI 
InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
InChIKey 
HACNGQQLOZYIEB-NIRIFSCTSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01467

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_03335.

PDB 6

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)