Ligand profile

CHEMBL1911306

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WGY9 Formula C₄₅H₆₀N₆O₁₁
pchembl 6.86 ~138.0 nM
Mol. weight 861.01 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911306
UniProt (similar protein)
P9WGY9
pchembl
6.860 (~138.0 nM)
Target protein
VK055_3110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 861.01 Da
LogP (Crippen) 3.14
H-bond donors 4
H-bond acceptors 16
TPSA 214.58 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 62
Fraction sp³ C 0.56
Formula C₄₅H₆₀N₆O₁₁

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 214.6
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 861.0
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 214.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)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)C2=O
InChI 
InChI=1S/C45H60N6O11/c1-23-12-11-13-24(2)44(58)47-35-30(22-46-50-17-15-49(9)16-18-50)40(56)32-33-36(35)48-51(19-20-52)37(33)26(4)42-34(32)43(57)45(8,62-42)60-21-14-31(59-10)25(3)41(61-29(7)53)28(6)39(55)27(5)38(23)54/h11-14,21-23,25,27-28,31,38-39,41,52,54-55H,15-20H2,1-10H3,(H,47,58)/b12-11+,21-14+,24-13-,46-22+/t23-,25+,27+,28+,31-,38-,39+,41+,45-/m0/s1
InChIKey 
BIMRVYNVLJSJLS-OYQVMGNMSA-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)