Submission Details

CHO-MSK-5891c1ff
Molecule(s):
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2C[C@@H](CO)CO2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-1

O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2C[C@@H](CO)CO2)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1

CHO-MSK-5891c1ff-2

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1

3-aminopyridine-like Ordered Check Availability on Manifold View
O=C1OCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-3

O=C1OCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Ordered Check Availability on Manifold View
NC(=O)[C@H]1CCCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

CHO-MSK-5891c1ff-4

NC(=O)[C@H]1CCCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

3-aminopyridine-like Check Availability on Manifold View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1CCS(=O)(=O)C1

CHO-MSK-5891c1ff-5

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1CCS(=O)(=O)C1

3-aminopyridine-like Check Availability on Manifold View
O=C1COCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-6

O=C1COCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Ordered Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-7

O=C(Nc1cncc2ccccc12)[C@]1(OCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CC1

CHO-MSK-5891c1ff-8

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CC1

3-aminopyridine-like Ordered Check Availability on Manifold View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F

CHO-MSK-5891c1ff-9

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F

3-aminopyridine-like Check Availability on Manifold View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

CHO-MSK-5891c1ff-10

O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

3-aminopyridine-like Ordered Check Availability on Manifold View
N#CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-11

N#CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-12
Duplicate of:
EDJ-MED-28ec730d-5

O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

Duplicate 3-aminopyridine-like Ordered Check Availability on Manifold View
Design Rationale:

FEP predictions <=-2.5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1

Other Notes:

submitted by Matt Robinson, on behalf of Chodera Lab

Inspired By:
Discussion:

Contributor: Chodera Lab, MSKCC - Wed, 02 Dec 2020 03:27:08 +0000