Submission Details

SEL-UNI-cd366922
Molecule(s):
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1

Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

piperazine-chloroacetamide Check Availability on Manifold View
CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2

CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Ordered Check Availability on Manifold View
NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

SEL-UNI-cd366922-3

NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl

SEL-UNI-cd366922-4

CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl

O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5

O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

piperazine-chloroacetamide Check Availability on Manifold View
CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6

CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7

NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

piperazine-chloroacetamide Check Availability on Manifold View
CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

SEL-UNI-cd366922-8

CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

piperazine-chloroacetamide Check Availability on Manifold View
Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9

Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

piperazine-chloroacetamide Ordered Check Availability on Manifold View
Design Rationale:

These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44.

Other Notes:

fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305

Inspired By:
Discussion:

Contributor: Selena & Mark, University of Leeds - Fri, 03 Apr 2020 11:25:54 +0000