Ligand profile

FI8

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01361 — DNA-directed RNA polymerase subunit beta'

Via homolog PDB 6bzo UniProt P9WGY7 Formula C₅₂H₇₄Cl₂O₁₈
Mol. weight 1058.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FI8
PDB
6bzo
UniProt (similar protein)
P9WGY7
Target protein
KP13_01361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1058.05 Da
LogP (Crippen) 6.23
H-bond donors 7
H-bond acceptors 18
TPSA 266.66 Ų
Rotatable bonds 13
Aromatic rings 1 / 4
Heavy atoms 72
Fraction sp³ C 0.63
Formula C₅₂H₇₄Cl₂O₁₈

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 266.7
  • −1 ≤ LogP ≤ 5 6.23
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1058.1
  • LogP ≤ 5 6.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 266.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\C=C\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)CC)/C)O)C
InChI 
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey 
ZVGNESXIJDCBKN-UUEYKCAUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00562' 'PF04539' 'PF04560' 'PF04997' 'PF13397

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01361.

PDB 34

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

Ligand PDB entry

ChEMBL 2

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)