| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L002081
BDB002081
|
Dephosphonocalyculin A (17)
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](O)C3(C)C)co1)N(C)C
|
C50H80N4O12 929.206000 |
FRXOVDDVHJLWBQ-OQGDWUSYSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40784; PubChem:CID52940021
|
Local ready
Direct docking supported
|
|
E3L002082
BDB002082
|
Calyculinamide A (18)
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)=O)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
|
C50H83N4O16P 1027.200000 |
GTJWBKWRZBNEEQ-INISGQCASA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40785; PubChem:CID52940022
|
Local ready
Direct docking supported
|
|
E3L002083
BDB002083
|
Des-N-methylcalyculin A (20)
CN[C@@H](COC)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
|
C49H79N4O15P 995.158000 |
DRJFFABFDXTDCD-IICAFRLSSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40787; PubChem:CID52940023
|
Local ready
Direct docking supported
|
|
E3L002084
BDB002084
|
Calyculin C (24)
COC[C@@H](C(O)[C@H](O)C(=O)NC(C)CC(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
|
C51H83N4O15P 1023.212000 |
MDHVPFKPZGGNLB-ZECJXGQESA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM40790; PubChem:CID52940024
|
Local ready
Direct docking supported
|
|
E3L002085
BDB002085
|
BDBM40913
COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2
|
C20H17FN2O3 352.365000 |
YYUWGYKGKYKEOC-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40913; PubChem:CID5308666
|
Local ready
Direct docking supported
|
|
E3L002086
BDB002086
|
2-Methyl-5-thiophen-2-ylthieno[2,3-d][1,3]oxazin-4-one
Cc1nc2scc(-c3cccs3)c2c(=O)o1
|
C11H7NO2S2 249.316000 |
DGPHFMOEGCZWOK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40930; PubChem:CID804822
|
Local ready
Direct docking supported
|
|
E3L002087
BDB002087
|
BDBM40956
N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1
|
C23H21ClN4O3 436.899000 |
FWNRLNIZKQWZFW-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40956; PubChem:CID664100
|
Local ready
Direct docking supported
|
|
E3L002088
BDB002088
|
N-(2,5-dimethoxyphenyl)-1-phenylmethanesulfonamide
COc1ccc(OC)c(NS(=O)(=O)Cc2ccccc2)c1
|
C15H17NO4S 307.371000 |
BYOULEODPGLFKX-UHFFFAOYSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM40981; PubChem:CID743624
|
Local ready
Direct docking supported
|
|
E3L002089
BDB002089
|
BDBM40990
Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
|
C20H24N2O2 324.424000 |
RCLFLJSSFWROMF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40990; PubChem:CID960705
|
Local ready
Direct docking supported
|
|
E3L002090
BDB002090
|
2-(5-bromo-2-furyl)-4H-3,1-benzoxazin-4-one
O=c1oc(-c2ccc(Br)o2)nc2ccccc12
|
C12H6BrNO3 292.088000 |
KLVPWMXJWCYAKX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM41004; PubChem:CID1254875
|
Local ready
Direct docking supported
|
|
E3L002091
BDB002091
|
2-benzyl-1,3(2H,4H)-isoquinolinedione
O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
|
C16H13NO2 251.285000 |
WLKLQVQYVROPCI-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM41005; PubChem:CID272514
|
Local ready
Direct docking supported
|
|
E3L002092
BDB002092
|
BDBM41036
Cc1ccc(Cl)cc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
|
C21H15ClN2O3S2 442.949000 |
BGOWMRGDUSUEFJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM41036; PubChem:CID992599
|
Local ready
Direct docking supported
|
|
E3L002093
BDB002093
|
BDBM41038
Cc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
|
C21H16N2O3S2 408.504000 |
DBVTXTMIOWGNNH-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM41038; PubChem:CID2398574
|
Local ready
Direct docking supported
|
|
E3L002094
BDB002094
|
BDBM41066
Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
|
C21H18N2OS 346.455000 |
QQMVXUYSDBXPIN-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM41066; PubChem:CID619419
|
Local ready
Direct docking supported
|
|
E3L002095
BDB002095
|
BDBM41067
CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1
|
C22H23N5O3 405.458000 |
KQAQQNMXXWWOOB-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM41067; PubChem:CID3147411
|
Local ready
Direct docking supported
|
|
E3L002096
BDB002096
|
BDBM41387
Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1
|
C15H13N7OS 339.384000 |
OKDRKIFSPRWEIF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM41387; PubChem:CID2084089
|
Local ready
Direct docking supported
|
|
E3L002097
BDB002097
|
1-(4-methoxybenzoyl)-1H-1,2,4-triazol-3-amine
COc1ccc(C(=O)n2cnc(N)n2)cc1
|
C10H10N4O2 218.216000 |
VEXFYFAQGTUUIQ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM41388; PubChem:CID3235777
|
Local ready
Direct docking supported
|
|
E3L002098
BDB002098
|
BDBM41406
COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
|
C24H22N4O4 430.464000 |
WAEKOGFNYIJJNL-UHFFFAOYSA-N | Q9HAU4, Q9HCE7 | E3 ubiquitin-protein ligase SMURF2, E3 ubiquitin-protein ligase SMURF1 |
BindingDB, PubChem
BindingDB:BDBM41406; PubChem:CID3242723
|
Local ready
Direct docking supported
|
|
E3L002099
BDB002099
|
BDBM41443
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
|
C25H29N3O5 451.523000 |
VZELEVCSLRBHEE-UHFFFAOYSA-N | O15151, Q99728 | BRCA1-associated RING domain protein 1, Protein Mdm4 |
BindingDB, PubChem
BindingDB:BDBM41443; PubChem:CID2997882
|
Local ready
Direct docking supported
|
|
E3L002100
BDB002100
|
BDBM41508
O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1
|
C19H20N2O5 356.378000 |
HOBGVFQTDJGOTM-UHFFFAOYSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM41508; PubChem:CID4098741
|
Local ready
Direct docking supported
|