Binder profile

CHEMBL4292925

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C39H52BN9O9
pchembl 7.14 ~72.4 nM
Mol. weight 801.71 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4292925
UniProt (similar protein)
P00803
pchembl
7.140 (~72.4 nM)
Target protein
PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 801.71 Da
LogP (Crippen) -0.61
H-bond donors 7
H-bond acceptors 13
TPSA 250.15 Ų
Rotatable bonds 13
Aromatic rings 3 / 7
Heavy atoms 58
Fraction sp³ C 0.51
Formula C39H52BN9O9

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 801.7
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • 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)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
InChI 
InChI=1S/C39H52BN9O9/c1-22(35(51)45-31-18-28-21-49(48-47-28)16-17-56-29-19-32-33(20-29)58-40(57-32)24(3)43-38(31)54)42-39(55)34(23(2)50)46-37(53)30(10-7-15-41)44-36(52)27-13-11-26(12-14-27)25-8-5-4-6-9-25/h4-6,8-9,11-14,21-24,29-34,50H,7,10,15-20,41H2,1-3H3,(H,42,55)(H,43,54)(H,44,52)(H,45,51)(H,46,53)/t22-,23+,24-,29-,30-,31-,32+,33-,34-/m0/s1
InChIKey 
GCAVXKMNPPRXME-LRVNFZLASA-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)