Ligand profile

CHEMBL4068735

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₇H₈₀N₁₂O₁₅S
pchembl 8.46 ~3.5 nM
Mol. weight 1205.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4068735
UniProt (similar protein)
Q9NXA8
pchembl
8.460 (~3.5 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1205.40 Da
LogP (Crippen) -0.01
H-bond donors 13
H-bond acceptors 16
TPSA 425.60 Ų
Rotatable bonds 38
Aromatic rings 3 / 3
Heavy atoms 85
Fraction sp³ C 0.51
Formula C₅₇H₈₀N₁₂O₁₅S

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 425.6
  • −1 ≤ LogP ≤ 5 -0.01
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1205.4
  • LogP ≤ 5 -0.01
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 38
  • TPSA ≤ 140 Ų 425.6
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)CC(SCCc1cnccn1)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/C57H80N12O15S/c1-32(2)26-41(67-56(82)49(34(5)6)69-46(73)30-62-51(77)36-12-8-7-9-13-36)55(81)64-39(14-10-11-22-61-44(71)28-43(57(83)84)85-25-21-37-29-59-23-24-60-37)53(79)65-40(19-20-47(74)75)54(80)66-42(27-35-15-17-38(70)18-16-35)52(78)63-31-45(72)68-48(33(3)4)50(58)76/h7-9,12-13,15-18,23-24,29,32-34,39-43,48-49,70H,10-11,14,19-22,25-28,30-31H2,1-6H3,(H2,58,76)(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)/t39-,40-,41-,42-,43?,48-,49-/m0/s1
InChIKey 
VBSIMNWXEQHINE-XACDURMXSA-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)