Ligand profile

CHEMBL1911298

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WGY9 Formula C₄₉H₆₀N₄O₁₄S
pchembl 6.85 ~141.3 nM
Mol. weight 961.10 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911298
UniProt (similar protein)
P9WGY9
pchembl
6.850 (~141.3 nM)
Target protein
VK055_3110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 961.10 Da
LogP (Crippen) 4.30
H-bond donors 3
H-bond acceptors 17
TPSA 236.97 Ų
Rotatable bonds 7
Aromatic rings 2 / 7
Heavy atoms 68
Fraction sp³ C 0.47
Formula C₄₉H₆₀N₄O₁₄S

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 237.0
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 961.1
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 237.0
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(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=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/C49H60N4O14S/c1-26-15-14-16-27(2)48(60)51-39-34(25-50-53-22-20-52(9)21-23-53)42(57)36-37(43(39)58)46(67-68(61,62)33-17-12-11-13-18-33)31(6)45-38(36)47(59)49(8,66-45)64-24-19-35(63-10)28(3)44(65-32(7)54)30(5)41(56)29(4)40(26)55/h11-19,24-26,28-30,35,40-41,44,55-56H,20-23H2,1-10H3,(H,51,60)/b15-14+,24-19+,27-16-,50-25+/t26-,28+,29+,30+,35-,40-,41+,44+,49-/m0/s1
InChIKey 
UOTGKXGTRZBYOI-JBUUYRGMSA-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)