Ligand profile

CHEMBL4082324

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₉H₇₉F₃N₁₀O₁₅S
pchembl 6.09 ~812.8 nM
Mol. weight 1257.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4082324
UniProt (similar protein)
Q9NXA8
pchembl
6.090 (~812.8 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1257.40 Da
LogP (Crippen) 2.18
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 37
Aromatic rings 3 / 3
Heavy atoms 88
Fraction sp³ C 0.49
Formula C₅₉H₇₉F₃N₁₀O₁₅S

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 2.18
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1257.4
  • LogP ≤ 5 2.18
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • 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](SCc1ccc(C(F)(F)F)cc1)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/C59H79F3N10O15S/c1-32(2)26-42(70-57(85)50(34(5)6)72-47(76)29-65-52(80)37-12-8-7-9-13-37)56(84)67-40(14-10-11-25-64-45(74)28-44(58(86)87)88-31-36-15-19-38(20-16-36)59(60,61)62)54(82)68-41(23-24-48(77)78)55(83)69-43(27-35-17-21-39(73)22-18-35)53(81)66-30-46(75)71-49(33(3)4)51(63)79/h7-9,12-13,15-22,32-34,40-44,49-50,73H,10-11,14,23-31H2,1-6H3,(H2,63,79)(H,64,74)(H,65,80)(H,66,81)(H,67,84)(H,68,82)(H,69,83)(H,70,85)(H,71,75)(H,72,76)(H,77,78)(H,86,87)/t40-,41-,42-,43-,44-,49-,50-/m0/s1
InChIKey 
OBDDVTBBNBMTII-CCMSRGMGSA-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)