Binder profile

CHEMBL3895001

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C37H53BN6O9
pchembl 6.64 ~229.1 nM
Mol. weight 736.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3895001
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 736.68 Da
LogP (Crippen) 0.33
H-bond donors 8
H-bond acceptors 9
TPSA 240.49 Ų
Rotatable bonds 19
Aromatic rings 2 / 3
Heavy atoms 53
Fraction sp³ C 0.51
Formula C37H53BN6O9

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 2 violations
  • MW ≤ 500 Da 736.7
  • LogP ≤ 5 0.33
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 240.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@H](C)O)cc2)cc1
InChI 
InChI=1S/C37H53BN6O9/c1-5-6-7-8-10-25-12-14-26(15-13-25)27-16-18-28(19-17-27)37(51)44-20-9-11-30(44)35(49)43-32(23(3)45)36(50)40-22(2)33(47)42-29(21-31(39)46)34(48)41-24(4)38(52)53/h12-19,22-24,29-30,32,45,52-53H,5-11,20-21H2,1-4H3,(H2,39,46)(H,40,50)(H,41,48)(H,42,47)(H,43,49)/t22-,23-,24-,29-,30-,32-/m0/s1
InChIKey 
SGHXIMWXSQFATO-CEXSMSLVSA-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)