Submission: JAN-LUN-04aedcc0

JAN-LUN-04aedcc0

Molecule(s):

JAN-LUN-04aedcc0-1

O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-2

O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CC3CCCCC32)c1

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-3

O=C(Nc1cc2cccnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-4

O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-5

O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccc(O)cc21

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-6

O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21

3-aminopyridine-like Check Availability on Manifold View

JAN-LUN-04aedcc0-7

O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1

3-aminopyridine-like Check Availability on Manifold View

Design Rationale:

Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145