Binder profile

ZINC13515981

Virtual-screening candidate from ZINC.

Bound to: PA3542 — alginate biosynthesis protein Alg44

Via homolog UniProt Q9HY69 C14H18N5O8P
Tanimoto 0.70
Mol. weight 415.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13515981
UniProt (similar protein)
Q9HY69
Tanimoto
0.701
Target protein
PA3542

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.30 Da
LogP (Crippen) -0.37
H-bond donors 4
H-bond acceptors 10
TPSA 177.89 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.57
Formula C14H18N5O8P

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.3
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 177.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C14H18N5O8P/c1-2-3-7(20)16-14-17-11-8(12(22)18-14)15-5-19(11)13-9(21)10-6(26-13)4-25-28(23,24)27-10/h5-6,9-10,13,21H,2-4H2,1H3,(H,23,24)(H2,16,17,18,20,22)/t6-,9-,10-,13-/m1/s1
InChIKey 
KUNUODNOXYMWLH-ZRFIDHNTSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ sequence
Query
C2E
Homolog
Q9HY69

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA3542.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)