Ligand profile

CHEMBL4068050

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₈H₇₉ClN₁₀O₁₅S
pchembl 6.05 ~891.3 nM
Mol. weight 1223.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4068050
UniProt (similar protein)
Q9NXA8
pchembl
6.050 (~891.3 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1223.85 Da
LogP (Crippen) 1.81
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 37
Aromatic rings 3 / 3
Heavy atoms 85
Fraction sp³ C 0.48
Formula C₅₈H₇₉ClN₁₀O₁₅S

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 1.81
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1223.8
  • LogP ≤ 5 1.81
  • 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(Cl)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/C58H79ClN10O15S/c1-32(2)26-42(67-57(82)50(34(5)6)69-47(73)29-62-52(77)37-12-8-7-9-13-37)56(81)64-40(14-10-11-25-61-45(71)28-44(58(83)84)85-31-36-15-19-38(59)20-16-36)54(79)65-41(23-24-48(74)75)55(80)66-43(27-35-17-21-39(70)22-18-35)53(78)63-30-46(72)68-49(33(3)4)51(60)76/h7-9,12-13,15-22,32-34,40-44,49-50,70H,10-11,14,23-31H2,1-6H3,(H2,60,76)(H,61,71)(H,62,77)(H,63,78)(H,64,81)(H,65,79)(H,66,80)(H,67,82)(H,68,72)(H,69,73)(H,74,75)(H,83,84)/t40-,41-,42-,43-,44-,49-,50-/m0/s1
InChIKey 
BXSYEELDYWTYEZ-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)