| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L013381
BDB013381
|
BDBM301934
CC(C#N)(Cc1cc(Cl)nc(Cl)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
|
C22H19Cl2N3O 412.320000 |
UHBZXJKZJXSEBM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301934; PubChem:CID58487685
|
Local ready
Direct docking supported
|
|
E3L013382
BDB013382
|
BDBM301935
CC(C#N)(Cc1cccc(OC(F)(F)F)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
|
C24H21F3N2O2 426.438000 |
UYFDUBXEDXZHBG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301935; PubChem:CID58487716
|
Local ready
Direct docking supported
|
|
E3L013383
BDB013383
|
BDBM301936
COc1cccc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1
|
C24H24N2O2 372.468000 |
BMXUSXFYGFJVNI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301936; PubChem:CID58487700
|
Local ready
Direct docking supported
|
|
E3L013384
BDB013384
|
BDBM301937
Cn1nc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c2ccccc21
|
C25H24N4O 396.494000 |
WEVHGUILVANSPZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301937; PubChem:CID58487696
|
Local ready
Direct docking supported
|
|
E3L013385
BDB013385
|
BDBM301938
Cn1c(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)nc2ccccc21
|
C25H24N4O 396.494000 |
JGLLGSHEXZAGLB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301938; PubChem:CID58487683
|
Local ready
Direct docking supported
|
|
E3L013386
BDB013386
|
BDBM301940
CC(C#N)(Cc1cccc(CO)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
|
C24H24N2O2 372.468000 |
CXHHTZQIOFCSNN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301940; PubChem:CID58487694
|
Local ready
Direct docking supported
|
|
E3L013387
BDB013387
|
BDBM301942
CC(C#N)(Cc1cccc(CN)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
|
C24H25N3O 371.484000 |
ZVPOJSOOBYKHHV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301942; PubChem:CID58487697
|
Local ready
Direct docking supported
|
|
E3L013388
BDB013388
|
BDBM301945
CC(C#N)(CCOc1ccc(C#N)cc1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
|
C25H23N3O2 397.478000 |
KKRQGICUYMCZFH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM301945; PubChem:CID44515030
|
Local ready
Direct docking supported
|
|
E3L013389
BDB013389
|
US10144731, Example 1
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C28H31N5O5S 549.653000 |
IJHWQGAWCBWPSG-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304414; PubChem:CID118188783
|
Local ready
Direct docking supported
|
|
E3L013390
BDB013390
|
US10144731, Example 2
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(=O)=O
|
C28H31N5O4S 533.654000 |
FGBWUXHBTBMVKE-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304443; PubChem:CID118170398
|
Local ready
Direct docking supported
|
|
E3L013391
BDB013391
|
US10144731, Example 3
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccccc2S1(=O)=O
|
C27H28N4O5S 520.611000 |
NLWYXGJADHXGKC-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304719; PubChem:CID118169953
|
Local ready
Direct docking supported
|
|
E3L013392
BDB013392
|
US10144731, Example 4
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C28H30N4O6S 550.637000 |
OSZJZIMGVAMBKO-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304720; PubChem:CID122653376
|
Local ready
Direct docking supported
|
|
E3L013393
BDB013393
|
US10144731, Example 5
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C28H30N4O6S 550.637000 |
ZDNGJXBUEQNFBQ-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304721; PubChem:CID122653346
|
Local ready
Direct docking supported
|
|
E3L013394
BDB013394
|
US10144731, Example 6
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C26H27N5O6S 537.598000 |
IGSXVTNHKWFQHY-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304722; PubChem:CID118169887
|
Local ready
Direct docking supported
|
|
E3L013395
BDB013395
|
US10144731, Example 8
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ncccc2S1(=O)=O
|
C26H27N5O5S 521.599000 |
TUUFGOFVAYQRAJ-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304723; PubChem:CID118170159
|
Local ready
Direct docking supported
|
|
E3L013396
BDB013396
|
US10144731, Example 10
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CC(C)Oc2ccccc2S1(=O)=O
|
C28H30N4O5S 534.638000 |
HKVJGRGOCHBUFK-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304724; PubChem:CID118170735
|
Local ready
Direct docking supported
|
|
E3L013397
BDB013397
|
US10144731, Example 11
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
|
C28H30N4O5S 534.638000 |
HKVJGRGOCHBUFK-FKSKYRLFSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304725; PubChem:CID91810334
|
Local ready
Direct docking supported
|
|
E3L013398
BDB013398
|
US10144731, Example 12
Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@H](C)Oc2ccccc2S1(=O)=O
|
C28H30N4O5S 534.638000 |
HKVJGRGOCHBUFK-XNUZUHMRSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304726; PubChem:CID118169972
|
Local ready
Direct docking supported
|
|
E3L013399
BDB013399
|
US10144731, Example 13
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C28H30N4O6S 550.637000 |
ZDNGJXBUEQNFBQ-ZZWBGTBQSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304727; PubChem:CID118170387
|
Local ready
Direct docking supported
|
|
E3L013400
BDB013400
|
US10144731, Example 14
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
|
C28H30N4O6S 550.637000 |
ZDNGJXBUEQNFBQ-HXBUSHRASA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM304728; PubChem:CID118170010
|
Local ready
Direct docking supported
|