Ligand profile

CHEMBL4642911

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2602 — ribosomal-protein-alanine acetyltransferase

Via homolog UniProt Q9GZZ1 Formula C₄₁H₆₉N₁₂O₂₁P₃S₂
pchembl 7.52 ~30.2 nM
Mol. weight 1223.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4642911
UniProt (similar protein)
Q9GZZ1
pchembl
7.520 (~30.2 nM)
Target protein
VK055_2602

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1223.12 Da
LogP (Crippen) -2.50
H-bond donors 13
H-bond acceptors 24
TPSA 497.26 Ų
Rotatable bonds 33
Aromatic rings 2 / 4
Heavy atoms 79
Fraction sp³ C 0.71
Formula C₄₁H₆₉N₁₂O₂₁P₃S₂

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 497.3
  • −1 ≤ LogP ≤ 5 -2.50
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1223.1
  • LogP ≤ 5 -2.50
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 497.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
InChI 
InChI=1S/C41H69N12O21P3S2/c1-22(2)15-24(37(60)46-16-29(56)52-12-6-7-25(52)35(43)59)51-38(61)23(9-13-78-5)50-28(55)18-79-14-11-44-27(54)8-10-45-39(62)33(58)41(3,4)19-71-77(68,69)74-76(66,67)70-17-26-32(73-75(63,64)65)31(57)40(72-26)53-21-49-30-34(42)47-20-48-36(30)53/h20-26,31-33,40,57-58H,6-19H2,1-5H3,(H2,43,59)(H,44,54)(H,45,62)(H,46,60)(H,50,55)(H,51,61)(H,66,67)(H,68,69)(H2,42,47,48)(H2,63,64,65)/t23-,24-,25-,26+,31+,32+,33-,40+/m0/s1
InChIKey 
VUXCLHXSYVWEGK-IBWOJKGTSA-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
Binding sites
PF00583

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_2602.

PDB 6

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

Ligand PDB entry

ChEMBL 9

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)