Ligand profile

CHEMBL4105624

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₆₂H₈₈N₁₀O₁₅S
pchembl 6.10 ~794.3 nM
Mol. weight 1245.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4105624
UniProt (similar protein)
Q9NXA8
pchembl
6.100 (~794.3 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1245.51 Da
LogP (Crippen) 2.46
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 0.52
Formula C₆₂H₈₈N₁₀O₁₅S

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 2.46
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1245.5
  • LogP ≤ 5 2.46
  • 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(C)(C)C)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/C62H88N10O15S/c1-35(2)29-45(70-60(85)53(37(5)6)72-50(76)32-65-55(80)40-15-11-10-12-16-40)59(84)67-43(17-13-14-28-64-48(74)31-47(61(86)87)88-34-39-18-22-41(23-19-39)62(7,8)9)57(82)68-44(26-27-51(77)78)58(83)69-46(30-38-20-24-42(73)25-21-38)56(81)66-33-49(75)71-52(36(3)4)54(63)79/h10-12,15-16,18-25,35-37,43-47,52-53,73H,13-14,17,26-34H2,1-9H3,(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)/t43-,44-,45-,46-,47-,52-,53-/m0/s1
InChIKey 
ZMJAPADBKIMCCH-BXHYZMNOSA-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)