Submission Details

FAB-UNK-7ad5ab26
Molecule(s):
N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-7ad5ab26-1
Duplicate of:
FAB-UNK-03d90bbc-1

N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

Duplicate piperazine-chloroacetamide Ordered Check Availability on Manifold View
N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2

N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

piperazine-chloroacetamide Check Availability on Manifold View
N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1

FAB-UNK-7ad5ab26-3

N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1

piperazine-chloroacetamide Check Availability on Manifold View
Design Rationale:

Fragment merging X_0689, X_1249. GA denovo with constant portions of both fragments. Max atoms: 50. Generated compounds scored by crude docking with fixed fragment poses.

Inspired By:
Download PDB File
Discussion:

Contributor: Fabian Rauscher - Fri, 03 Apr 2020 11:55:24 +0000