| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L064781
BDB064781
|
BDBM50639161
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
|
C39H34FN9O4 711.758000 |
POZQILOZTPZMDN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639161; PubChem:CID177376381
|
Local ready
Direct docking supported
|
|
E3L064782
BDB064782
|
BDBM50639162
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
|
C39H34FN9O4 711.758000 |
ONYDOUQLFUMDET-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639162; PubChem:CID177376382
|
Local ready
Direct docking supported
|
|
E3L064783
BDB064783
|
BDBM50639163
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
|
C39H34FN9O4 711.758000 |
IKWXNXBFSIAXJW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639163; PubChem:CID175559658
|
Local ready
Direct docking supported
|
|
E3L064784
BDB064784
|
BDBM50639164
CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C40H36FN9O4 725.785000 |
RKOUKZKFCAOXCG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639164; PubChem:CID177376383
|
Local ready
Direct docking supported
|
|
E3L064785
BDB064785
|
BDBM50639165
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1
|
C41H38FN9O4 739.812000 |
YOQYMHLAOMANPZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639165; PubChem:CID175559659
|
Local ready
Direct docking supported
|
|
E3L064786
BDB064786
|
BDBM50639166
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4ncccc4=O)ccnc3c2)CC1
|
C35H30FN7O4 631.668000 |
GEUAKRODAMGWKG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639166; PubChem:CID175559656
|
Local ready
Direct docking supported
|
|
E3L064787
BDB064787
|
BDBM50639167
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(N5CCOCC5)ccc4=O)ccnc3c2)CC1
|
C39H37FN8O5 716.774000 |
UWHPKMURHNFAOY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639167; PubChem:CID175559637
|
Local ready
Direct docking supported
|
|
E3L064788
BDB064788
|
BDBM50639168
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccccc5)ccc4=O)ccnc3c2)CC1
|
C41H34FN7O4 707.766000 |
PZDZBMUDLPDHQV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639168; PubChem:CID177376384
|
Local ready
Direct docking supported
|
|
E3L064789
BDB064789
|
BDBM50639169
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccc(C(F)(F)F)cc5)ccc4=O)ccnc3c2)CC1
|
C42H33F4N7O4 775.763000 |
NODSDFXLBFVPOD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639169; PubChem:CID177376385
|
Local ready
Direct docking supported
|
|
E3L064790
BDB064790
|
PARP1/c-Met-IN-1
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
|
C40H33FN8O4 708.754000 |
QJKRRPUDVWORKT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639170; PubChem:CID171364489
|
Local ready
Direct docking supported
|
|
E3L064791
BDB064791
|
Pamiparib
C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
|
C16H15FN4O 298.321000 |
DENYZIUJOTUUNY-MRXNPFEDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50639171; PubChem:CID135565554
|
Local ready
Direct docking supported
|
|
E3L064792
BDB064792
|
Ac-Lys-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
|
C60H96N14O21 1349.505000 |
FCGSCOWRELMWIJ-OELSDGMISA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639186; PubChem:CID177376388
|
Local ready
Direct docking supported
|
|
E3L064793
BDB064793
|
Ac-Arg-Arg-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-NH2
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
|
C60H96N18O21 1405.533000 |
VXLQIMPKWQSPJY-CIKCIIPVSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639187; PubChem:CID177376389
|
Local ready
Direct docking supported
|
|
E3L064794
BDB064794
|
Ac-Arg-Arg-Pro-Glu-Thr-Gly-Glu-Phe-Arg-Arg-NH2
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)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](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
|
C56H93N23O16 1344.505000 |
AFHWIOGITVXPBM-MZRLTUKFSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639188; PubChem:CID177376390
|
Local ready
Direct docking supported
|
|
E3L064795
BDB064795
|
Ac-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Glu-NH2
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](CCC(=O)O)C(N)=O)[C@@H](C)O
|
C44H71N11O21 1090.108000 |
GODXBVGRLSAWQJ-QJJPRLFZSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639189; PubChem:CID177376391
|
Local ready
Direct docking supported
|
|
E3L064796
BDB064796
|
Ac-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](CCC(N)=O)C(N)=O)[C@@H](C)O
|
C44H72N12O20 1089.124000 |
PGNGCVJMNTYESM-QJJPRLFZSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639190; PubChem:CID177376392
|
Local ready
Direct docking supported
|
|
E3L064797
BDB064797
|
H-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](CCC(N)=O)C(N)=O)[C@@H](C)O
|
C42H70N12O19 1047.087000 |
VJHCFCQJCMAQLH-LHAREUDBSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639191; PubChem:CID177376393
|
Local ready
Direct docking supported
|
|
E3L064798
BDB064798
|
Ac-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-Phe-Leu-NH2
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
|
C59H92N14O22 1349.461000 |
NCJHVSMNJJYRSC-DIYRSXOLSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639192; PubChem:CID177376394
|
Local ready
Direct docking supported
|
|
E3L064799
BDB064799
|
cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Leu]
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
|
C46H67N9O18 1034.087000 |
NBLUIAKJGNXDTF-RPSZKARGSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639193; PubChem:CID177376395
|
Local ready
Direct docking supported
|
|
E3L064800
BDB064800
|
cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Lys-Lys-Leu]
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
|
C58H91N13O20 1290.437000 |
LBIPSSGIDFFBJP-NKWIGVHQSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50639194; PubChem:CID177376396
|
Local ready
Direct docking supported
|