| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L002061
BDB002061
|
BDBM40394
COCCn1c(SCC(N)=O)nnc1-c1c[nH]c2ccccc12
|
C15H17N5O2S 331.401000 |
GTYJDMMHABNCGD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40394; PubChem:CID4087751
|
Local ready
Direct docking supported
|
|
E3L002062
BDB002062
|
BDBM40395
CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
|
C18H18N2O3 310.353000 |
PBZYAPZLINAHET-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40395; PubChem:CID2876959
|
Local ready
Direct docking supported
|
|
E3L002063
BDB002063
|
N-(3,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1
|
C17H19NO5 317.341000 |
PXXBLQJTYZEZCN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40396; PubChem:CID868164
|
Local ready
Direct docking supported
|
|
E3L002064
BDB002064
|
BDBM40397
C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=C)C1c1ccc(O)cc1
|
C21H23NO5 369.417000 |
BKTHXPJDHUQGPT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40397; PubChem:CID78484981
|
Local ready
Direct docking supported
|
|
E3L002065
BDB002065
|
BDBM40398
O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1
|
C12H12Cl2N2O 271.147000 |
FBGGOVMWWLQSIM-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40398; PubChem:CID796891
|
Local ready
Direct docking supported
|
|
E3L002066
BDB002066
|
(2,3-Dihydro-benzo[1,4]dioxin-6-yloxy)-acetic acid
O=C(O)COc1ccc2c(c1)OCCO2
|
C10H10O5 210.185000 |
HHBVMFFBGUGQMO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40399; PubChem:CID3132402
|
Local ready
Direct docking supported
|
|
E3L002067
BDB002067
|
BDBM40400
COc1ccc(C(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1
|
C22H23NO5 381.428000 |
PHQWMFMQIDLFFL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40400; PubChem:CID1377475
|
Local ready
Direct docking supported
|
|
E3L002068
BDB002068
|
BDBM40563
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
|
C13H8BrN3OS2 366.265000 |
ZJNFOQABHVJICF-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM40563; PubChem:CID2354167
|
Local ready
Direct docking supported
|
|
E3L002069
BDB002069
|
BDBM40607
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
|
C16H15Cl2N3O5S 432.285000 |
DZRJCGLLHOWLAB-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40607; PubChem:CID2377339
|
Local ready
Direct docking supported
|
|
E3L002070
BDB002070
|
BDBM40622
O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2
|
C18H16N2O2 292.338000 |
MWKFPUUBWYOUJG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40622; PubChem:CID862194
|
Local ready
Direct docking supported
|
|
E3L002071
BDB002071
|
Spiro[1,3-dihydroperimidine-2,1'-cycloheptane]
c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
|
C17H20N2 252.361000 |
DHXWVWPVLLJSRG-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40647; PubChem:CID727030
|
Local ready
Direct docking supported
|
|
E3L002072
BDB002072
|
5-Bromo-2,1,3-benzothiadiazol-6-amine
Nc1cc2nsnc2cc1Br
|
C6H4BrN3S 230.090000 |
CDEJXRZSAIZTRF-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40726; PubChem:CID3096032
|
Local ready
Direct docking supported
|
|
E3L002073
BDB002073
|
Calyculin B (19)
COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
|
C50H81N4O15P 1009.185000 |
FKAWLXNLHHIHLA-OQGDWUSYSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40776; PubChem:CID52940013
|
Local ready
Direct docking supported
|
|
E3L002074
BDB002074
|
Hemicalyculin A (5)
CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C/C=C/C#N)O2)C(C)(C)[C@H]1OP(=O)(O)O
|
C36H55N2O10P 706.814000 |
YGZQQXOPNYIONQ-FYYGBJJFSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40777; PubChem:CID52940014
|
Local ready
Direct docking supported
|
|
E3L002075
BDB002075
|
11,13-O-isopropylidene-calyculin A (6)
COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@@H]2OC(C)(C)O[C@H](C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)C2C)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
|
C53H85N4O15P 1049.250000 |
XBJXTZOMKBLRDW-JDLCALPCSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40778; PubChem:CID52940015
|
Local ready
Direct docking supported
|
|
E3L002076
BDB002076
|
Calyculin A 11,13,21-triacetate (12)
COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](OC(C)=O)C(C)[C@H](OC(C)=O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
|
C56H87N4O18P 1135.296000 |
GZELBSXZZSFBCW-BNLOXGLPSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40779; PubChem:CID52940016
|
Local ready
Direct docking supported
|
|
E3L002077
BDB002077
|
Calyculin A 21-acetate (13)
COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
|
C52H83N4O16P 1051.222000 |
CLTKLOUSISNVNQ-PIBVTPLVSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40780; PubChem:CID52940017
|
Local ready
Direct docking supported
|
|
E3L002078
BDB002078
|
Calyculin J (14)
CC[C@H](O)CC1(OCC/C=C/c2coc(C(C)CCNC(=O)[C@@H](O)C(O)[C@H](COC)N(C)C)n2)O[C@H]([C@H](C[C@H](O)C(C)C2OC(C)(/C(C)=C/C=C/C(C)=C/C#N)[C@H](Br)[C@H]2C)OC)[C@H](OP(=O)(O)O)C1(C)C
|
C50H82BrN4O15P 1090.097000 |
MTGXNHUJVSHDRT-BWMKULBOSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40781; PubChem:CID52940018
|
Local ready
Direct docking supported
|
|
E3L002079
BDB002079
|
C1/C34-Calyculin A (15)
CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C/C=C/c3coc(C(C)CCNC(=O)CO)n3)O2)C(C)(C)[C@H]1OP(=O)(O)O
|
C44H68N3O13P 878.010000 |
VIFOVINDEXWVQN-GVXXWCIGSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40782; PubChem:CID52940019
|
Local ready
Direct docking supported
|
|
E3L002080
BDB002080
|
C9/C35-calyculin (16)
CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)CO)[C@H]1OC2(C[C@@H](O)[C@H](C)C(CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O
|
C23H45O12P 544.575000 |
SCODTJMBFWXISK-VLLUNRDZSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40783; PubChem:CID52940020
|
Local ready
Direct docking supported
|