| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L017741
BDB017741
|
US10508086, Example 83
Cc1ncc(Cn2c(=O)n(-c3nnc(C)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
|
C19H20N6O3S3 476.609000 |
DEJDCURLUNVOQT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421493; PubChem:CID135204808
|
Local ready
Direct docking supported
|
|
E3L017742
BDB017742
|
US10508086, Example 87
Cc1nnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
|
C20H22N6O3S3 490.636000 |
HQQQUVLNPWIIFG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421497; PubChem:CID121415776
|
Local ready
Direct docking supported
|
|
E3L017743
BDB017743
|
US10508086, Example 88
Cc1nc(C)c(Cn2c(=O)n(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
|
C20H20F2N6O3S3 526.616000 |
PITVJMBVOOFNIO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421498; PubChem:CID121415757
|
Local ready
Direct docking supported
|
|
E3L017744
BDB017744
|
US10508086, Example 118
Cc1cc(Cc2nc3ccc(S(=O)(=O)NC4(C)CC4)cc3n2-c2nnc(C)s2)on1
|
C19H20N6O3S2 444.542000 |
GFQGZSYLYAZPAL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421528; PubChem:CID121416040
|
Local ready
Direct docking supported
|
|
E3L017745
BDB017745
|
US10508086, Example 119
Cc1nnc(-n2cnc3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
|
C14H15N5O2S2 349.441000 |
ALHIKLRFEXYUCD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421529; PubChem:CID121415937
|
Local ready
Direct docking supported
|
|
E3L017746
BDB017746
|
BDBM421539
Cc1nnc(-n2cc(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
|
C21H23N5O2S3 473.649000 |
JARZVIBTIBGCGT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421539; PubChem:CID121415898
|
Local ready
Direct docking supported
|
|
E3L017747
BDB017747
|
US10508086, Example 145
CC1(NS(=O)(=O)c2ccc3c(C(=O)C4CC4)cn(-c4nnc(C(F)F)s4)c3c2)CC1
|
C19H18F2N4O3S2 452.508000 |
MXOUBBVNYDOZQU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421555; PubChem:CID121415769
|
Local ready
Direct docking supported
|
|
E3L017748
BDB017748
|
US10508086, Example 146
Cc1nnc(-n2nc(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
|
C21H20FN5O2S2 457.556000 |
AYWCLLDSDZLNFI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421556; PubChem:CID121415732
|
Local ready
Direct docking supported
|
|
E3L017749
BDB017749
|
US10508086, Example 174
Cn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(CF)CC3)c(F)cc21
|
C15H13F4N5O3S2 451.427000 |
ITQSVBWAGTUWAZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421584; PubChem:CID121415839
|
Local ready
Direct docking supported
|
|
E3L017750
BDB017750
|
US10508086, Example 208
CCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(CF)CC3)c(F)cc21
|
C16H15F4N5O3S2 465.454000 |
HXMYZCNYVJOSTM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM421618; PubChem:CID121431711
|
Local ready
Direct docking supported
|
|
E3L017751
BDB017751
|
US10508103, Embodiment 1
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12)C(C)C
|
C43H59F2N9O4 804.000000 |
TUBCAIKBMARNLJ-SUSDRNKHSA-N | P98170, Q13489, Q13490 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM422059; PubChem:CID132077976
|
Local ready
Direct docking supported
|
|
E3L017752
BDB017752
|
US10508103, Embodiment 2
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12
|
C42H57F2N9O4 789.973000 |
YPEMVXGCWDOKKD-XPEUDQCASA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM422060; PubChem:CID132078150
|
Local ready
Direct docking supported
|
|
E3L017753
BDB017753
|
US10508103, Embodiment 13
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
|
C41H53F4N9O4 811.926000 |
IEFOSQRYEGYBDP-PHPRFWOOSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM422061; PubChem:CID138622494
|
Local ready
Direct docking supported
|
|
E3L017754
BDB017754
|
US10508103, Embodiment 14
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CC2)[nH]c2cc(F)ccc12)C1CC1
|
C43H53F4N9O4 835.948000 |
SPATUWOZFJOIPR-HCNMAAETSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM422062; PubChem:CID132078096
|
Local ready
Direct docking supported
|
|
E3L017755
BDB017755
|
US10508103, Embodiment 16
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12)C(C)C
|
C43H57F4N9O4 839.980000 |
PRAFSZQGAUOXSP-RJJGOXBRSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM422063; PubChem:CID138622493
|
Local ready
Direct docking supported
|
|
E3L017756
BDB017756
|
US10508103, Embodiment 17
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC2)[nH]c2cc(F)ccc12)C1CCC1
|
C45H57F4N9O4 864.002000 |
YYWGIHSWOOYYDJ-PUCTWYFLSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM422064; PubChem:CID132078059
|
Local ready
Direct docking supported
|
|
E3L017757
BDB017757
|
US10508103, Embodiment 18
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12
|
C42H55F4N9O4 825.953000 |
GLPCWPIGKOMRHM-GFRDOYFHSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM422065; PubChem:CID132077957
|
Local ready
Direct docking supported
|
|
E3L017758
BDB017758
|
US10508103, Embodiment 19
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[nH]c2cc(F)ccc12
|
C43H57F4N9O4 839.980000 |
ZGACJJOPYSCTSN-AQICJMBNSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM422066; PubChem:CID138622401
|
Local ready
Direct docking supported
|
|
E3L017759
BDB017759
|
US10508103, Embodiment 20
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12
|
C45H59F4N9O4 866.018000 |
APTRBTUTSFUIJT-IAECAYPDSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 2 |
BindingDB, PubChem
BindingDB:BDBM422067; PubChem:CID132078015
|
Local ready
Direct docking supported
|
|
E3L017760
BDB017760
|
US10508103, Embodiment 21
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CC2)[nH]c2cc(F)ccc12)C(C)C
|
C43H55F4N9O4 837.964000 |
PFMHFJAZXBATKV-LGXHBFLKSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM422068; PubChem:CID132078014
|
Local ready
Direct docking supported
|