Ligand profile

CHEMBL4105234

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₆₁H₈₆N₁₀O₁₅S
pchembl 6.20 ~631.0 nM
Mol. weight 1231.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4105234
UniProt (similar protein)
Q9NXA8
pchembl
6.200 (~631.0 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1231.48 Da
LogP (Crippen) 2.09
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 37
Aromatic rings 3 / 3
Heavy atoms 87
Fraction sp³ C 0.51
Formula C₆₁H₈₆N₁₀O₁₅S

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 2.09
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1231.5
  • LogP ≤ 5 2.09
  • 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 
Cc1cc(C)c(CS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)c(C)c1
InChI 
InChI=1S/C61H86N10O15S/c1-33(2)25-45(69-60(84)53(35(5)6)71-50(75)30-64-55(79)40-15-11-10-12-16-40)59(83)66-43(17-13-14-24-63-48(73)29-47(61(85)86)87-32-42-37(8)26-36(7)27-38(42)9)57(81)67-44(22-23-51(76)77)58(82)68-46(28-39-18-20-41(72)21-19-39)56(80)65-31-49(74)70-52(34(3)4)54(62)78/h10-12,15-16,18-21,26-27,33-35,43-47,52-53,72H,13-14,17,22-25,28-32H2,1-9H3,(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)/t43-,44-,45-,46-,47+,52-,53-/m0/s1
InChIKey 
QATDCWRDHIUWKU-COACWVQXSA-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)