Ligand profile

EVN

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

Bound to: VK055_3770 — ribosomal protein L6

Via homolog PDB 5kcs UniProt P0AG55 Formula C₇₀H₉₇Cl₂NO₃₈
Mol. weight 1631.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EVN
PDB
5kcs
UniProt (similar protein)
P0AG55
Target protein
VK055_3770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1631.42 Da
LogP (Crippen) 1.26
H-bond donors 8
H-bond acceptors 38
TPSA 479.10 Ų
Rotatable bonds 21
Aromatic rings 2 / 13
Heavy atoms 111
Fraction sp³ C 0.80
Formula C₇₀H₉₇Cl₂NO₃₈

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 479.1
  • −1 ≤ LogP ≤ 5 1.26
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1631.4
  • LogP ≤ 5 1.26
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 38
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 479.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)O)O
InChI 
InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
InChIKey 
UPADRKHAIMTUCC-LRNXXXSBSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00252

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_3770.

PDB 4

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)