Ligand profile

CHEMBL4079616

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₆₁H₈₀N₁₀O₁₅S
pchembl 7.02 ~95.5 nM
Mol. weight 1225.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4079616
UniProt (similar protein)
Q9NXA8
pchembl
7.020 (~95.5 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1225.43 Da
LogP (Crippen) 2.17
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 36
Aromatic rings 4 / 4
Heavy atoms 87
Fraction sp³ C 0.44
Formula C₆₁H₈₀N₁₀O₁₅S

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 399.8
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1225.4
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 36
  • TPSA ≤ 140 Ų 399.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChI 
InChI=1S/C61H80N10O15S/c1-34(2)29-44(69-60(84)53(36(5)6)71-50(75)32-64-55(79)39-16-8-7-9-17-39)59(83)66-42(20-12-13-28-63-48(73)31-47(61(85)86)87-46-21-14-18-38-15-10-11-19-41(38)46)57(81)67-43(26-27-51(76)77)58(82)68-45(30-37-22-24-40(72)25-23-37)56(80)65-33-49(74)70-52(35(3)4)54(62)78/h7-11,14-19,21-25,34-36,42-45,47,52-53,72H,12-13,20,26-33H2,1-6H3,(H2,62,78)(H,63,73)(H,64,79)(H,65,80)(H,66,83)(H,67,81)(H,68,82)(H,69,84)(H,70,74)(H,71,75)(H,76,77)(H,85,86)/t42-,43-,44-,45-,47-,52-,53-/m0/s1
InChIKey 
AAJFXFMZFLVTJY-BHAVEJAISA-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
Binding sites
PF02146

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 84

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)