| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L034621
BDB034621
|
BDBM696006
Cn1cnnc1[C@@H](F)[C@]1(c2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CCO1
|
C20H17F4N5O2 435.381000 |
LCFWYEVJVGYQMM-VQIMIIECSA-N | Q13191 | Tyrosine-protein kinase Lck |
BindingDB, PubChem
BindingDB:BDBM696006; PubChem:CID164869417
|
Local ready
Direct docking supported
|
|
E3L034622
BDB034622
|
BDBM696007
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(C(CC4CC4)N4CCC5(CC5)C4)cc(C(F)(F)F)n3)c2)COC1
|
C31H35F3N6O2 580.655000 |
MZBQWCYEQCVIIF-UHFFFAOYSA-N | Q13191 | Tyrosine-protein kinase Lck |
BindingDB, PubChem
BindingDB:BDBM696007; PubChem:CID164869449
|
Local ready
Direct docking supported
|
|
E3L034623
BDB034623
|
BDBM696008
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1
|
C22H22F3N5O3 461.444000 |
HBSHDVMPFPMLLS-UHFFFAOYSA-N | Q13191 | Tyrosine-protein kinase Lck |
BindingDB, PubChem
BindingDB:BDBM696008; PubChem:CID164869488
|
Local ready
Direct docking supported
|
|
E3L034624
BDB034624
|
BDBM696009
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CC(N)=O)cc(C(F)(F)F)n3)c2)COC1
|
C22H21F3N6O3 474.443000 |
BWOFLRZEFUMPRU-UHFFFAOYSA-N | Q13191 | Tyrosine-protein kinase Lck |
BindingDB, PubChem
BindingDB:BDBM696009; PubChem:CID164869472
|
Local ready
Direct docking supported
|
|
E3L034625
BDB034625
|
BDBM698943
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CC(F)C3)C2)C1
|
C27H40FN5O3 501.647000 |
OEPWFNXCSFXFGW-XBYSBRQOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698943
|
Local ready
Direct docking supported
|
|
E3L034626
BDB034626
|
BDBM698946
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC(F)(F)C3)C2)C1
|
C28H41F2N5O3 533.664000 |
JCCUQDRTHVTAOP-NMICXILDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698946
|
Local ready
Direct docking supported
|
|
E3L034627
BDB034627
|
BDBM698947
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC(F)(F)CC3)C2)C1
|
C29H43F2N5O3 547.691000 |
WEWOCAZSIFGTNR-BIQTVELOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698947
|
Local ready
Direct docking supported
|
|
E3L034628
BDB034628
|
BDBM698948
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC(OC(F)(F)F)CC3)C2)C1
|
C30H44F3N5O4 595.707000 |
LDNDRIZEELXBNF-LFFJHNDFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698948
|
Local ready
Direct docking supported
|
|
E3L034629
BDB034629
|
BDBM698949
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOC[C@H]3C)C2)C1
|
C29H45N5O4 527.710000 |
CHQZDDUGZBMNLA-XTDQJJAGSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698949
|
Local ready
Direct docking supported
|
|
E3L034630
BDB034630
|
BDBM698950
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOC[C@@H]3C)C2)C1
|
C29H45N5O4 527.710000 |
CHQZDDUGZBMNLA-GBDDJWGOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698950
|
Local ready
Direct docking supported
|
|
E3L034631
BDB034631
|
BDBM698951
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOC(C)(C)C3)C2)C1
|
C30H47N5O4 541.737000 |
OCUWKRSYCUPBSC-LHPBILMFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698951
|
Local ready
Direct docking supported
|
|
E3L034632
BDB034632
|
BDBM698952
CO[C@H]1C[C@H](Nc2nc(C(C)(C)C)ncc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)C1
|
C28H46N6O4 530.714000 |
PDEIGPDVJUBADQ-KYDXEYDTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698952
|
Local ready
Direct docking supported
|
|
E3L034633
BDB034633
|
BDBM698953
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)C1
|
C28H43N5O4 513.683000 |
GJUFOLPSNZKTIE-BIQTVELOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698953
|
Local ready
Direct docking supported
|
|
E3L034634
BDB034634
|
BDBM698954
CO[C@H]1C[C@@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)C1
|
C28H43N5O4 513.683000 |
GJUFOLPSNZKTIE-UBIQCZJHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698954
|
Local ready
Direct docking supported
|
|
E3L034635
BDB034635
|
US20240327385, Example 12
CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CCC1)C1CNCC(C(=O)N2CCOCC2)C1
|
C27H41N5O3 483.657000 |
VMOWUZCXEBINHJ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM698955; PubChem:CID172179973
|
Local ready
Direct docking supported
|
|
E3L034636
BDB034636
|
US20240327385, Example 13
CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CC1)C1CNCC(C(=O)N2CCOC[C@@H]2C)C1
|
C27H41N5O3 483.657000 |
CDOUECPZUQJLRB-RHKCVOJBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM698956; PubChem:CID172675504
|
Local ready
Direct docking supported
|
|
E3L034637
BDB034637
|
BDBM698957
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNC[C@H](c3nnc(C)o3)C2)C1
|
C26H38N6O3 482.629000 |
QQWBJTHTQXQIJU-LKCXNPEXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698957
|
Local ready
Direct docking supported
|
|
E3L034638
BDB034638
|
BDBM698958
CNS(=O)(=O)Nc1nccc(Oc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cc2F)c1F
|
C19H15F3IN5O4S 593.325000 |
ZGWQEJGAIHLJAW-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM698958; PubChem:CID172675505
|
Local ready
Direct docking supported
|
|
E3L034639
BDB034639
|
BDBM698959
C=S(=O)(NC)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
|
C21H21F2IN6O3S 602.405000 |
WFLXIWOCFBMJNU-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM698959; PubChem:CID172675506
|
Local ready
Direct docking supported
|
|
E3L034640
BDB034640
|
BDBM698960
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNC[C@H](c3nnc(C4CC4)o3)C2)C1
|
C28H40N6O3 508.667000 |
GVEVZFUAVOAWRX-KYYKXEFOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM698960
|
Local ready
Direct docking supported
|