Submission Details

ALP-POS-ddb41b15
Molecule(s):
Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-1

Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-2

Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

3-aminopyridine-like Ordered Check Availability on Manifold View
CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-3

CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-4

COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1

ALP-POS-ddb41b15-5

O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1

3-aminopyridine-like Ordered Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6

O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7

O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8

Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9

COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(N(C)C)c1

ALP-POS-ddb41b15-10

Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(N(C)C)c1

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

Ligand-based ML (Model from Aaron Morris)

Discussion:

Contributor: Alpha Lee, PostEra - Mon, 13 Jul 2020 01:14:26 +0000