Submission Details
Molecule(s):
Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12
Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1
Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1
CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1
Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1
Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C
CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1
Cc1cccc(-c2nnnn2C2CC2C)c1NC(=O)CCc1cccnc1
Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12
O=C(NCCNc1cccnn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F
O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1
Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1
O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1
N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N
O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1
CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1
CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1
O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1
CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1
NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1
O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1
CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1
O=C(CCc1cnn[nH]1)NC(CNC(=O)C1CCC1)c1ccccc1
CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1
CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1
CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1
O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1
O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1
CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1
Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1
CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1
O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1
O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1
COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1
COc1ccccc1C(NC(=O)Cc1cnnn1C)c1noc(C)n1
Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1
O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1
O=C(NCc1cnn2ccccc12)c1cccnc1OCCO
O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl
O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1
O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1
Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1
Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1
Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1
N#CCOc1ccccc1C(=O)NCc1cnsc1
O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1
CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21
Cn1cncc1CNC(=O)Nc1cccc(OCC(F)F)n1
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1
O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1
CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1
O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1
O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(O)c1cccnc1
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1
CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1
O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1
O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1
CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1
CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1
O=C(NCc1cnccn1)c1sc2cccc(F)c2c1COc1ccccc1
O=C(NCc1ccno1)c1ccccc1OC1CCCCC1
CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1
O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1
O=C(Nc1cccc(-c2cc[nH]n2)c1)C(O)c1cccnc1
O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1
Design Rationale:
Virtual screen on enamine REAL: https://docs.google.com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder.
Other Notes:
Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546