Ligand profile

ABC

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

Bound to: VK055_3534 — alpha amylase, catalytic domain protein

Via homolog PDB 7taa UniProt P0C1B3 Formula C₃₇H₆₃NO₂₆
Mol. weight 937.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ABC
PDB
7taa
UniProt (similar protein)
P0C1B3
Target protein
VK055_3534

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 937.89 Da
LogP (Crippen) -10.86
H-bond donors 18
H-bond acceptors 27
TPSA 439.01 Ų
Rotatable bonds 13
Aromatic rings 0 / 6
Heavy atoms 64
Fraction sp³ C 0.95
Formula C₃₇H₆₃NO₂₆

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 439.0
  • −1 ≤ LogP ≤ 5 -10.86
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 937.9
  • LogP ≤ 5 -10.86
  • H-bond donors ≤ 5 18
  • H-bond acceptors ≤ 10 27
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 439.0
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](O[C@H]([C@@H]([C@H]3O)O)O)C)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)O)CO
InChI 
InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
InChIKey 
YXELUDMUQSCWQW-HCVSURSQSA-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
PF00128

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3534.

PDB 4

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

Ligand PDB entry

ZINC 7

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

Compound Similarity (Tanimoto)