Submission Details
Molecule(s):
OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1
O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1
O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1
Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O
O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1
O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1
O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1
CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1
Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O
COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1
O=c1c(Br)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1
O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O
OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O
O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O
O=c1c(I)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1
O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1
COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1
O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1
Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O
O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1
CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1
O=C1NC(=S)NC(=O)C1CCCCCC1C(=O)NC(=S)N(c2cncnc2)C1=O
O=C1c2ccncc2C(=O)N1c1cncnc1
Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O
O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1
O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1
O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1
CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O
O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1
CCOC(=O)C(C#N)N(O)c1cncnc1
O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1
CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N
Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1
O=C(O)C(Nc1cncnc1)c1ccc(O)cc1
O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1
CSCCC(C(=O)O)N(C(C)=O)c1cncnc1
Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O
CC1(C)OC(=O)N(c2cncnc2)C1=O
OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O
O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1
O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1
Oc1cc(CCNc2cncnc2)cc(O)c1O
O=c1c(F)cn(C2CCCO2)c(=O)n1-c1cncnc1
O=C(O)C(Nc1cncnc1)C(O)c1ccccc1
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1
COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1
CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1
CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1
OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1
CCOC(=O)CN(C(C)=O)c1cncnc1
CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1
O=C(O)CC(Nc1cncnc1)C(=O)O
COC(=O)C1CCC(=O)N1c1cncnc1
Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1
O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1
O=C(O)CNC(=O)CNc1cncnc1
O=C1C2CC=CCC2C(=O)N1c1cncnc1
O=C1c2ccccc2S(=O)(=O)N1c1cncnc1
O=C(O)C(Cc1c[nH]c2cc(F)ccc12)Nc1cncnc1
CN(c1cncnc1)C(CC(=O)O)C(=O)O
Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1
Cc1cc(N(c2cncnc2)S(=O)(=O)c2ccc(N)cc2)no1
CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1
CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1
O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1
NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O
CN1CC(=O)N(c2cncnc2)C1=O
NC(=O)CC(Nc1cncnc1)C(=O)O
Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1
N#CC(c1ccccc1)N(O)c1cncnc1
CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O
CC(=O)N(CC(=O)O)c1cncnc1
O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1
ON(Cc1ccncc1)c1cncnc1
O=C1NC(=O)C(c2ccccc2)(c2cccc(O)c2)N1c1cncnc1
O=C(O)CN(CC(=O)O)c1cncnc1
CC1C(=O)N(c2cncnc2)C(=O)C1(C)C
OCC(CO)Nc1cncnc1
CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1
NC(CCC(O)CNc1cncnc1)C(=O)O
O=C(O)C1CC(O)CN1c1cncnc1
O=C1NC(=O)N(c2cncnc2)C1=O
NC(=O)NCC(Nc1cncnc1)C(=O)O
OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O
COC1C=CC(CNc2cncnc2)(OC)O1
COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1
CC(O)C(Nc1cncnc1)C(=O)O
NCC(=O)CNc1cncnc1
CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O
ON(Cc1cccnc1)c1cncnc1
Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O
OCC(O)C(O)C(O)C(O)CNc1cncnc1
O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1
CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O
NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1
Design Rationale:
This batch is the top 100 hits selected from a virtual library constructed from the aromatic ring of x0995 and commercially available primary amines. This set was original used in the Distributed computing projects at Oxford University for anti-Cancer drug and later at Find-a-Drug about 15 years, so some of these may no longer be readily available. This library was docked using our THINK software (http://treweren.com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers.
Other Notes:
The SD file of 3D docked molecules is also available.