| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044761
BDB044761
|
BDBM50040384
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
|
C32H55N2O6P 594.774000 |
MIHZWSQPXITQHW-NYMHPOLGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040384; PubChem:CID10393697
|
Local ready
Direct docking supported
|
|
E3L044762
BDB044762
|
BDBM50040385
CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C30H52NO6P 553.721000 |
ZAFVVQFOQPAICY-SHYMYUJTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040385; PubChem:CID44364013
|
Local ready
Direct docking supported
|
|
E3L044763
BDB044763
|
BDBM50040386
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
|
C34H59N2O6P 622.828000 |
SVELIFIDZRDCNX-WVPWFCJLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040386; PubChem:CID9895340
|
Local ready
Direct docking supported
|
|
E3L044764
BDB044764
|
BDBM50040387
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
|
C31H47N2O5PS 590.767000 |
YZBOMOUHKKEBDP-AWCRTANDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040387; PubChem:CID44364072
|
Local ready
Direct docking supported
|
|
E3L044765
BDB044765
|
BDBM50040388
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCC)OP(=O)(O)CCCc1ccccc1
|
C31H53N2O6P 580.747000 |
NEIVDWDBIVCGCM-ZLPBPMGLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040388; PubChem:CID9985674
|
Local ready
Direct docking supported
|
|
E3L044766
BDB044766
|
BDBM50040389
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
|
C28H46NO7P 539.650000 |
DJDHRNOOCBDZKP-KKUQBAQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040389; PubChem:CID44364143
|
Local ready
Direct docking supported
|
|
E3L044767
BDB044767
|
BDBM50040390
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C
|
C31H55N2O6P 582.763000 |
SHPKRKFYFPWCTG-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040390; PubChem:CID44364036
|
Local ready
Direct docking supported
|
|
E3L044768
BDB044768
|
BDBM50040391
CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1
|
C33H57N2O6P 608.801000 |
RVYNNDMCHVSLAJ-LDAZMUTJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040391; PubChem:CID44364010
|
Local ready
Direct docking supported
|
|
E3L044769
BDB044769
|
BDBM50040392
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
|
C34H59N2O6P 622.828000 |
SVELIFIDZRDCNX-HXMFWDKASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040392; PubChem:CID10077648
|
Local ready
Direct docking supported
|
|
E3L044770
BDB044770
|
BDBM50040393
CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
|
C29H48NO6P 537.678000 |
PQTNBOHYXFCJGW-GQONXMRXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040393; PubChem:CID44363870
|
Local ready
Direct docking supported
|
|
E3L044771
BDB044771
|
BDBM50040394
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
|
C39H59N2O7P 698.882000 |
DFOCXJWVMPSDCT-UWKZYUMSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040394; PubChem:CID44364156
|
Local ready
Direct docking supported
|
|
E3L044772
BDB044772
|
BDBM50040395
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)CC(C)C
|
C29H50NO6P 539.694000 |
IGATXWPIMVWZBU-KCCLQJLHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040395; PubChem:CID44364025
|
Local ready
Direct docking supported
|
|
E3L044773
BDB044773
|
BDBM50040396
CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCc1ccccc1
|
C31H53N2O6P 580.747000 |
VKKDPNMARMROOY-PAHDPSBJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040396; PubChem:CID44363833
|
Local ready
Direct docking supported
|
|
E3L044774
BDB044774
|
BDBM50040398
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
|
C29H49N2O6P 552.693000 |
MPIMSIROJYQCNO-YWUUFRFPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50040398; PubChem:CID10099128
|
Local ready
Direct docking supported
|
|
E3L044775
BDB044775
|
BDBM50040727
COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
|
C20H20N6O2S 408.487000 |
BUJSZRICYLPWCM-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040727; PubChem:CID58056092
|
Local ready
Direct docking supported
|
|
E3L044776
BDB044776
|
BDBM50040728
NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
|
C19H21ClN6O2 400.870000 |
BNVZRFQNZWYPQH-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040728; PubChem:CID58056241
|
Local ready
Direct docking supported
|
|
E3L044777
BDB044777
|
BDBM50040732
O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2
|
C24H19N7O2 437.463000 |
SFYDCYGYGAGMLV-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040732; PubChem:CID136074298
|
Local ready
Direct docking supported
|
|
E3L044778
BDB044778
|
BDBM50040733
O=C1Nc2nc3ccccc3n2Cc2cc(ccc2O)-c2ccc(=O)n(n2)Cc2cccc1c2
|
C26H19N5O3 449.470000 |
GFCOIRMJYSQJJE-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040733; PubChem:CID136074299
|
Local ready
Direct docking supported
|
|
E3L044779
BDB044779
|
US9567320, Example 6
CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1
|
C28H25N7O3 507.554000 |
GDTWJJTWBAUDNO-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040734; PubChem:CID77847460
|
Local ready
Direct docking supported
|
|
E3L044780
BDB044780
|
US9567320, Example 5
O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
|
C25H20N6O3 452.474000 |
SJQNLSWHMMJEKW-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50040744; PubChem:CID76955703
|
Local ready
Direct docking supported
|