| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L057961
BDB057961
|
BDBM50499830
C[C@H]1Cn2c(nnc2C2CCC2)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
|
C26H24F2N6O2 490.514000 |
JSKAMAPIYOMNES-HNNXBMFYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499830; PubChem:CID127041391
|
Local ready
Direct docking supported
|
|
E3L057962
BDB057962
|
BDBM50499831
CC(c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1)c1n[nH]c(=O)c2ccccc12
|
C27H24N6O2 464.529000 |
IKQHDIWVNYTTAS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499831; PubChem:CID127037777
|
Local ready
Direct docking supported
|
|
E3L057963
BDB057963
|
BDBM50499832
C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
|
C23H19F3N6O2 468.439000 |
ABVDCRPDOUVOTD-CYBMUJFWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499832; PubChem:CID127039473
|
Local ready
Direct docking supported
|
|
E3L057964
BDB057964
|
BDBM50499833
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Oc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C25H20N6O3 452.474000 |
VLSMWGRQZZYJMH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499833; PubChem:CID127039474
|
Local ready
Direct docking supported
|
|
E3L057965
BDB057965
|
BDBM50499834
C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
|
C23H19F3N6O2 468.439000 |
BQSGJAYSOSXPTE-ZDUSSCGKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499834; PubChem:CID127038093
|
Local ready
Direct docking supported
|
|
E3L057966
BDB057966
|
BDBM50499835
C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
|
C23H19F3N6O2 468.439000 |
BQSGJAYSOSXPTE-CYBMUJFWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499835; PubChem:CID127039471
|
Local ready
Direct docking supported
|
|
E3L057967
BDB057967
|
BDBM50499836
C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
|
C23H19F3N6O2 468.439000 |
ABVDCRPDOUVOTD-ZDUSSCGKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499836; PubChem:CID127039472
|
Local ready
Direct docking supported
|
|
E3L057968
BDB057968
|
BDBM50499837
CC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2
|
C25H24F2N6O2 478.503000 |
YXXLWOCQYWVSHE-HNNXBMFYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499837; PubChem:CID127041390
|
Local ready
Direct docking supported
|
|
E3L057969
BDB057969
|
BDBM50499838
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Nc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C25H21N7O2 451.490000 |
NOUCHCLPKAGHOK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499838; PubChem:CID127037760
|
Local ready
Direct docking supported
|
|
E3L057970
BDB057970
|
BDBM50499839
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2c(cnc2C(F)(F)F)C1
|
C23H18F3N5O2 453.424000 |
HFCLWYLCBGDFHC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50499839
|
Local ready
Direct docking supported
|
|
E3L057971
BDB057971
|
BDBM50499840
C[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
|
C25H23F3N6O2 496.493000 |
LUUPVIXCENECMT-AWEZNQCLSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50499840; PubChem:CID127041393
|
Local ready
Direct docking supported
|
|
E3L057972
BDB057972
|
BDBM50500150
Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
|
C27H26N4O3 454.530000 |
REUBVRUCQDAYAF-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50500150; PubChem:CID102004339
|
Local ready
Direct docking supported
|
|
E3L057973
BDB057973
|
BDBM50500350
CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C29H31N5O 465.601000 |
YLJPQGVBJWZONC-UHFFFAOYSA-N | P51617, Q9HC35 | Interleukin-1 receptor-associated kinase 1, ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500350; PubChem:CID127038973
|
Local ready
Direct docking supported
|
|
E3L057974
BDB057974
|
BDBM50500351
CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C26H28N4O 412.537000 |
VYUPBBUIPPRDHY-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500351; PubChem:CID66834997
|
Local ready
Direct docking supported
|
|
E3L057975
BDB057975
|
BDBM50500352
CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C28H32N4O 440.591000 |
LSTKGNJVVPYVIX-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500352; PubChem:CID127040603
|
Local ready
Direct docking supported
|
|
E3L057976
BDB057976
|
BDBM50500353
CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C24H19N3O2 381.435000 |
BMWIOANJDKPITJ-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500353; PubChem:CID127042589
|
Local ready
Direct docking supported
|
|
E3L057977
BDB057977
|
BDBM50500354
CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C30H31N5O2 493.611000 |
DTPFWVRGMSGVPT-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500354; PubChem:CID127039304
|
Local ready
Direct docking supported
|
|
E3L057978
BDB057978
|
BDBM50500355
CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C27H25N5O2 451.530000 |
FXUVMEINVSOBBC-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500355; PubChem:CID127039305
|
Local ready
Direct docking supported
|
|
E3L057979
BDB057979
|
BDBM50500356
CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C25H22N4O 394.478000 |
QXAZYKBUUHKHCE-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500356; PubChem:CID127042254
|
Local ready
Direct docking supported
|
|
E3L057980
BDB057980
|
BDBM50500357
CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C28H29N5O 451.574000 |
XHGQFRKDGWOOTC-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50500357; PubChem:CID127038972
|
Local ready
Direct docking supported
|