Ligand profile

CHEMBL4096566

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₈H₈₀N₁₀O₁₅S
pchembl 6.19 ~645.7 nM
Mol. weight 1189.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4096566
UniProt (similar protein)
Q9NXA8
pchembl
6.190 (~645.7 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1189.40 Da
LogP (Crippen) 1.16
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 37
Aromatic rings 3 / 3
Heavy atoms 84
Fraction sp³ C 0.48
Formula C₅₈H₈₀N₁₀O₁₅S

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 1.16
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1189.4
  • LogP ≤ 5 1.16
  • 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](SCc1ccccc1)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/C58H80N10O15S/c1-33(2)27-42(66-57(81)50(35(5)6)68-47(72)30-61-52(76)38-17-11-8-12-18-38)56(80)63-40(19-13-14-26-60-45(70)29-44(58(82)83)84-32-37-15-9-7-10-16-37)54(78)64-41(24-25-48(73)74)55(79)65-43(28-36-20-22-39(69)23-21-36)53(77)62-31-46(71)67-49(34(3)4)51(59)75/h7-12,15-18,20-23,33-35,40-44,49-50,69H,13-14,19,24-32H2,1-6H3,(H2,59,75)(H,60,70)(H,61,76)(H,62,77)(H,63,80)(H,64,78)(H,65,79)(H,66,81)(H,67,71)(H,68,72)(H,73,74)(H,82,83)/t40-,41-,42-,43-,44+,49-,50-/m0/s1
InChIKey 
FBIVOHAFVNFDNL-PKUKCYOKSA-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)