Ligand profile

CHEMBL1911296

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WGY9 Formula C₃₈H₄₇NO₁₁S
pchembl 7.82 ~15.1 nM
Mol. weight 725.86 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911296
UniProt (similar protein)
P9WGY9
pchembl
7.820 (~15.1 nM)
Target protein
VK055_3110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 725.86 Da
LogP (Crippen) 4.65
H-bond donors 3
H-bond acceptors 12
TPSA 174.76 Ų
Rotatable bonds 3
Aromatic rings 1 / 5
Heavy atoms 51
Fraction sp³ C 0.50
Formula C₃₈H₄₇NO₁₁S

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 174.8
  • −1 ≤ LogP ≤ 5 4.65
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 725.9
  • LogP ≤ 5 4.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 174.8
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(SC)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/C38H47NO11S/c1-17-12-11-13-18(2)37(46)39-24-16-25(41)27-28(32(24)44)35(51-10)22(6)34-29(27)36(45)38(8,50-34)48-15-14-26(47-9)19(3)33(49-23(7)40)21(5)31(43)20(4)30(17)42/h11-17,19-21,26,30-31,33,42-43H,1-10H3,(H,39,46)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,26-,30-,31+,33+,38-/m0/s1
InChIKey 
PGHIXEPHCCERKM-NTEBMBBHSA-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)