Ligand profile

CHEMBL1911289

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3110 — DNA-directed RNA polymerase, beta subunit

Via homolog UniProt P9WGY9 Formula C₃₉H₅₀N₂O₁₁
pchembl 6.30 ~501.2 nM
Mol. weight 722.83 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911289
UniProt (similar protein)
P9WGY9
pchembl
6.300 (~501.2 nM)
Target protein
VK055_3110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 722.83 Da
LogP (Crippen) 3.99
H-bond donors 3
H-bond acceptors 12
TPSA 178.00 Ų
Rotatable bonds 3
Aromatic rings 1 / 5
Heavy atoms 52
Fraction sp³ C 0.51
Formula C₃₉H₅₀N₂O₁₁

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 178.0
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 722.8
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 178.0
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChI 
InChI=1S/C39H50N2O11/c1-18-13-12-14-19(2)38(48)40-25-17-26(43)28-29(34(25)46)31(41(9)10)21(4)36-30(28)37(47)39(8,52-36)50-16-15-27(49-11)20(3)35(51-24(7)42)23(6)33(45)22(5)32(18)44/h12-18,20,22-23,27,32-33,35,44-45H,1-11H3,(H,40,48)/b13-12+,16-15+,19-14-/t18-,20+,22+,23+,27-,32-,33+,35+,39-/m0/s1
InChIKey 
FUQSHUGNBWCEGF-VGHITOEESA-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
PF00562' 'PF04563' 'PF04565

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_3110.

PDB 35

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

Ligand PDB entry

ChEMBL 7

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)