Ligand profile

CHEMBL1911286

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WGY9 Formula C₄₄H₅₁NO₁₄S
pchembl 7.68 ~20.9 nM
Mol. weight 849.95 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911286
UniProt (similar protein)
P9WGY9
pchembl
7.680 (~20.9 nM)
Target protein
VK055_3110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 849.95 Da
LogP (Crippen) 5.00
H-bond donors 3
H-bond acceptors 14
TPSA 218.13 Ų
Rotatable bonds 5
Aromatic rings 2 / 6
Heavy atoms 60
Fraction sp³ C 0.43
Formula C₄₄H₅₁NO₁₄S

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 218.1
  • −1 ≤ LogP ≤ 5 5.00
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 850.0
  • LogP ≤ 5 5.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 218.1
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(OS(=O)(=O)c4ccc(C)cc4)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/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/m0/s1
InChIKey 
AQTBWWXWPLHUCJ-PQBMYWSQSA-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)