Binder profile

CHEMBL4291944

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C41H52BN9O9
pchembl 6.64 ~229.1 nM
Mol. weight 825.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4291944
UniProt (similar protein)
P00803
pchembl
6.640 (~229.1 nM)
Target protein
PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 825.73 Da
LogP (Crippen) -0.87
H-bond donors 7
H-bond acceptors 13
TPSA 250.15 Ų
Rotatable bonds 12
Aromatic rings 3 / 7
Heavy atoms 60
Fraction sp³ C 0.49
Formula C41H52BN9O9

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.

Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 825.7
  • LogP ≤ 5 -0.87
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 250.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)C#Cc2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
InChI 
InChI=1S/C41H52BN9O9/c1-24(38(54)47-33-20-30-23-51(50-49-30)18-19-58-31-21-34-35(22-31)60-42(59-34)26(3)45-40(33)56)44-41(57)37(25(2)52)48-39(55)32(10-7-17-43)46-36(53)16-13-27-11-14-29(15-12-27)28-8-5-4-6-9-28/h4-6,8-9,11-12,14-15,23-26,31-35,37,52H,7,10,17-22,43H2,1-3H3,(H,44,57)(H,45,56)(H,46,53)(H,47,54)(H,48,55)/t24-,25+,26-,31-,32-,33-,34+,35-,37-/m0/s1
InChIKey 
TXVXPRBIPVOGLB-ULJQFBJUSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF10502

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA1303.

PDB 2

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

Ligand PDB entry

ChEMBL 27

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)