Ligand profile

CHEMBL4079212

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₇H₇₈N₁₀O₁₅S
pchembl 6.87 ~134.9 nM
Mol. weight 1175.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4079212
UniProt (similar protein)
Q9NXA8
pchembl
6.870 (~134.9 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1175.37 Da
LogP (Crippen) 1.02
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 36
Aromatic rings 3 / 3
Heavy atoms 83
Fraction sp³ C 0.47
Formula C₅₇H₇₈N₁₀O₁₅S

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 1.02
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1175.4
  • LogP ≤ 5 1.02
  • 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](Sc1ccccc1)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/C57H78N10O15S/c1-32(2)27-41(65-56(80)49(34(5)6)67-46(71)30-60-51(75)36-15-9-7-10-16-36)55(79)62-39(19-13-14-26-59-44(69)29-43(57(81)82)83-38-17-11-8-12-18-38)53(77)63-40(24-25-47(72)73)54(78)64-42(28-35-20-22-37(68)23-21-35)52(76)61-31-45(70)66-48(33(3)4)50(58)74/h7-12,15-18,20-23,32-34,39-43,48-49,68H,13-14,19,24-31H2,1-6H3,(H2,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,70)(H,67,71)(H,72,73)(H,81,82)/t39-,40-,41-,42-,43-,48-,49-/m0/s1
InChIKey 
ZMPPXJZXYGFACG-FLHMFJQJSA-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)