Submission: BEN-DND-031a96cc

BEN-DND-031a96cc

Molecule(s):

BEN-DND-031a96cc-1

O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

Ordered Check Availability on Manifold View

BEN-DND-031a96cc-2

O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

Ordered Check Availability on Manifold View

BEN-DND-031a96cc-3

O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

Check Availability on Manifold View

BEN-DND-031a96cc-4

NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

Check Availability on Manifold View

BEN-DND-031a96cc-5

CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

Check Availability on Manifold View

BEN-DND-031a96cc-6

NC(=O)C1CCN(C(=O)C(Cl)C(C(=O)Nc2ccccc2)c2cccnc2)CC1

3-aminopyridine-like Check Availability on Manifold View

$NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1$

BEN-DND-031a96cc-7

NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

3-aminopyridine-like Check Availability on Manifold View

BEN-DND-031a96cc-8

C=C(C(=O)Nc1ccccc1)c1cccnc1

3-aminopyridine-like Made Check Availability on Manifold View

Design Rationale:

Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1