Ligand profile

CHEMBL4074580

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₅₇H₇₆Cl₂N₁₀O₁₅S
pchembl 6.24 ~575.4 nM
Mol. weight 1244.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4074580
UniProt (similar protein)
Q9NXA8
pchembl
6.240 (~575.4 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1244.26 Da
LogP (Crippen) 2.33
H-bond donors 13
H-bond acceptors 14
TPSA 399.82 Ų
Rotatable bonds 36
Aromatic rings 3 / 3
Heavy atoms 85
Fraction sp³ C 0.47
Formula C₅₇H₇₆Cl₂N₁₀O₁₅S

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 2.33
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1244.3
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 36
  • 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](Sc1c(Cl)cccc1Cl)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/C57H76Cl2N10O15S/c1-30(2)25-40(67-56(82)48(32(5)6)69-45(73)28-62-51(77)34-13-8-7-9-14-34)55(81)64-38(17-10-11-24-61-43(71)27-42(57(83)84)85-49-36(58)15-12-16-37(49)59)53(79)65-39(22-23-46(74)75)54(80)66-41(26-33-18-20-35(70)21-19-33)52(78)63-29-44(72)68-47(31(3)4)50(60)76/h7-9,12-16,18-21,30-32,38-42,47-48,70H,10-11,17,22-29H2,1-6H3,(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)/t38-,39-,40-,41-,42-,47-,48-/m0/s1
InChIKey 
MCZYEOXVXKNMNM-UMHVJFSQSA-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)