| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L051241
BDB051241
|
(E)-12-nitrooctadec-12-enoic acid
CCCCC/C=C(\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
LCOAELZDXRYQHF-SAPNQHFASA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50295043; PubChem:CID44221100
|
Local ready
Direct docking supported
|
|
E3L051242
BDB051242
|
(E)-13-Nitrooctadec-12-enoic Acid
CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
PQAOIUQONUIELV-BMRADRMJSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50295044; PubChem:CID44221101
|
Local ready
Direct docking supported
|
|
E3L051243
BDB051243
|
(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
|
C18H31NO4 325.449000 |
ZYFTUIURWQWFKQ-QIAGQCQHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50295045; PubChem:CID5282316
|
Local ready
Direct docking supported
|
|
E3L051244
BDB051244
|
(E)-10-Nitrohexadec-9-enoic Acid
CCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
|
C16H29NO4 299.411000 |
WZWPBDQYCAJWSX-FYWRMAATSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50295046; PubChem:CID44220887
|
Local ready
Direct docking supported
|
|
E3L051245
BDB051245
|
(E)-9-Nitrohexadec-9-enoicAcid
CCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
|
C16H29NO4 299.411000 |
YZNSJIAWRWPQGX-NTCAYCPXSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50295047; PubChem:CID44220886
|
Local ready
Direct docking supported
|
|
E3L051246
BDB051246
|
9-Nitrooleic acid
CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
CQOAKBVRRVHWKV-SAPNQHFASA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50295048; PubChem:CID11645581
|
Local ready
Direct docking supported
|
|
E3L051247
BDB051247
|
Cxa-10
CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
WRADPCFZZWXOTI-BMRADRMJSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50295049; PubChem:CID24836820
|
Local ready
Direct docking supported
|
|
E3L051248
BDB051248
|
(E)-5-Nitrooctadec-5-enoic Acid
CCCCCCCCCCCC/C=C(\CCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
UWYMGOJUTJPTOD-SAPNQHFASA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50295050; PubChem:CID44220888
|
Local ready
Direct docking supported
|
|
E3L051249
BDB051249
|
(E)-6-Nitrooctadec-5-enoic Acid
CCCCCCCCCCCC/C(=C\CCCC(=O)O)[N+](=O)[O-]
|
C18H33NO4 327.465000 |
ZNCCLONFJQTFGL-BMRADRMJSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50295051; PubChem:CID44220889
|
Local ready
Direct docking supported
|
|
E3L051250
BDB051250
|
BDBM50295169
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
|
C169H270N62O59 4114.394000 |
RSKHAKDCRLZRNZ-IHVMIVBPSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50295169; PubChem:CID145972943
|
Local ready
Direct docking supported
|
|
E3L051251
BDB051251
|
2-(furan-2-yl)pyrazolo[1,5-a]quinazolin-5(4H)-one
O=c1[nH]c2cc(-c3ccco3)nn2c2ccccc12
|
C14H9N3O2 251.245000 |
JMZXBIGROAXVNB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295175; PubChem:CID135939586
|
Local ready
Direct docking supported
|
|
E3L051252
BDB051252
|
BDBM50295176
COc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c(OC)c1
|
C18H15N3O3 321.336000 |
GILNDDYLQRZKNW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295176; PubChem:CID135907013
|
Local ready
Direct docking supported
|
|
E3L051253
BDB051253
|
BDBM50295177
COc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1OC
|
C18H15N3O3 321.336000 |
NHMVZIGWJKGQDI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295177; PubChem:CID135907005
|
Local ready
Direct docking supported
|
|
E3L051254
BDB051254
|
2-cyclohexylpyrazolo[1,5-a]quinazolin-5(4H)-one
O=c1[nH]c2cc(C3CCCCC3)nn2c2ccccc12
|
C16H17N3O 267.332000 |
BVXATMAVXIEYKD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295178; PubChem:CID136123441
|
Local ready
Direct docking supported
|
|
E3L051255
BDB051255
|
BDBM50295179
O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCN(CC2CC2)CC1
|
C19H21N5O2 351.410000 |
JAMHPTRGQYVYBY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295179; PubChem:CID135910423
|
Local ready
Direct docking supported
|
|
E3L051256
BDB051256
|
BDBM50295180
CN1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1
|
C16H17N5O2 311.345000 |
KMMZBWKDWPZCOB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295180; PubChem:CID135965961
|
Local ready
Direct docking supported
|
|
E3L051257
BDB051257
|
2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one
Cc1cc2[nH]c(=O)c3ccccc3n2n1
|
C11H9N3O 199.213000 |
RFGCWJZOFBNOEK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295181; PubChem:CID135512367
|
Local ready
Direct docking supported
|
|
E3L051258
BDB051258
|
2-isobutylpyrazolo[1,5-a]quinazolin-5(4H)-one
CC(C)Cc1cc2[nH]c(=O)c3ccccc3n2n1
|
C14H15N3O 241.294000 |
YPOMLXQCDRSOJV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295182; PubChem:CID136123472
|
Local ready
Direct docking supported
|
|
E3L051259
BDB051259
|
BDBM50295183
O=C(c1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1)N1CCN2CCC[C@H]2C1
|
C24H23N5O2 413.481000 |
LYEVPIATZNDPNA-SFHVURJKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295183; PubChem:CID135966031
|
Local ready
Direct docking supported
|
|
E3L051260
BDB051260
|
2-(4-chlorophenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
O=c1[nH]c2cc(-c3ccc(Cl)cc3)nn2c2ccccc12
|
C16H10ClN3O 295.729000 |
KKFRQCHCLNJPBL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50295184; PubChem:CID136123474
|
Local ready
Direct docking supported
|