Binder profile

7SA

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

Bound to: PA2163 — 4-alpha-glucanotransferase

Via homolog PDB 4s3r UniProt P15977 C44H74N2O30
Mol. weight 1111.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7SA
PDB
4s3r
UniProt (similar protein)
P15977
Target protein
PA2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1111.06 Da
LogP (Crippen) -13.91
H-bond donors 23
H-bond acceptors 32
TPSA 531.96 Ų
Rotatable bonds 17
Aromatic rings 0 / 7
Heavy atoms 76
Fraction sp³ C 0.91
Formula C44H74N2O30

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 Fail 3 violations
  • MW ≤ 500 Da 1111.1
  • LogP ≤ 5 -13.91
  • H-bond donors ≤ 5 23
  • H-bond acceptors ≤ 10 32
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 532.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@H](C=C3CO)N[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)C)O)O)CO)O)O)N[C@H]7C=C([C@H]([C@@H]([C@H]7O)O)O)CO
InChI 
InChI=1S/C44H74N2O30/c1-10-19(45-14-3-12(5-47)21(52)26(57)22(14)53)24(55)32(63)41(68-10)74-38-17(8-50)71-43(34(65)29(38)60)73-36-13(6-48)4-15(23(54)27(36)58)46-20-11(2)69-42(33(64)25(20)56)75-39-18(9-51)72-44(35(66)30(39)61)76-37-16(7-49)70-40(67)31(62)28(37)59/h3-4,10-11,14-67H,5-9H2,1-2H3/t10-,11-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m1/s1
InChIKey 
DPMZCIRBUMLZIZ-BKAOIQCJSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02446

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2163.

PDB 2

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)