Ligand profile

IHA

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4017 — bifunctional protein RfaE, domain I

Via homolog UniProt B4EB35 Formula C₂₁H₁₉N₅O₅S
pchembl 6.09 ~812.8 nM
Mol. weight 453.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IHA
UniProt (similar protein)
B4EB35
pchembl
6.090 (~812.8 nM)
Target protein
VK055_4017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.48 Da
LogP (Crippen) 3.24
H-bond donors 2
H-bond acceptors 10
TPSA 128.58 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.19
Formula C₂₁H₁₉N₅O₅S

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 128.6
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 128.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC
InChI 
InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
InChIKey 
CNAYNNSUTSXUJE-UHFFFAOYSA-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
PF00294

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_4017.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

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)