Ligand profile

57M

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3191 — undecaprenyl-phosphate alpha-N-acetylglucosaminyl 1-phosphatetransferase

Via homolog UniProt Q03521 Formula C₃₇H₆₁N₁₁O₁₆
pchembl 8.12 ~7.6 nM
Mol. weight 915.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
57M
UniProt (similar protein)
Q03521
pchembl
8.120 (~7.6 nM)
Target protein
VK055_3191

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 915.96 Da
LogP (Crippen) -6.52
H-bond donors 15
H-bond acceptors 20
TPSA 425.86 Ų
Rotatable bonds 22
Aromatic rings 1 / 4
Heavy atoms 64
Fraction sp³ C 0.73
Formula C₃₇H₆₁N₁₁O₁₆

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 425.9
  • −1 ≤ LogP ≤ 5 -6.52
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 916.0
  • LogP ≤ 5 -6.52
  • H-bond donors ≤ 5 15
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 425.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O
InChI 
InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
InChIKey 
RRTIONDZEJYWBN-VDXVSALRSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00953' 'PF10555

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_3191.

ChEMBL 25

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 1

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

Compound Similarity (Tanimoto)