| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045021
BDB045021
|
BDBM50054639
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1
|
C27H43N3O3 457.659000 |
KHQYOJGTMKRDLI-YTFSRNRJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054639; PubChem:CID118709232
|
Local ready
Direct docking supported
|
|
E3L045022
BDB045022
|
BDBM50054640
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
|
C26H29N3O3S 463.603000 |
VKUDTVHFNVOHTR-PKTZIBPZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054640; PubChem:CID118709233
|
Local ready
Direct docking supported
|
|
E3L045023
BDB045023
|
BDBM50054641
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21
|
C27H40N4O3 468.642000 |
FMABHJCUGJUNBE-LEWJYISDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054641; PubChem:CID16220179
|
Local ready
Direct docking supported
|
|
E3L045024
BDB045024
|
BDBM50054642
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
|
C28H42N4O3 482.669000 |
IFZQRFCQFJAXPF-FCHUYYIVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054642; PubChem:CID24876739
|
Local ready
Direct docking supported
|
|
E3L045025
BDB045025
|
BDBM50054643
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21
|
C27H40N4O3 468.642000 |
NPNSFUVCVVSOOL-IRLDBZIGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054643; PubChem:CID118709235
|
Local ready
Direct docking supported
|
|
E3L045026
BDB045026
|
BDBM50054644
CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
|
C21H29Cl2N3O3 442.387000 |
VPHFZAIDKCROMZ-CABCVRRESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054644; PubChem:CID78350457
|
Local ready
Direct docking supported
|
|
E3L045027
BDB045027
|
BDBM50054645
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C2)cc1
|
C23H27Cl2N3O3S 496.460000 |
HPUIZFVVRCFVIB-MSOLQXFVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054645; PubChem:CID118709234
|
Local ready
Direct docking supported
|
|
E3L045028
BDB045028
|
Ac-Cys-Val-Asp-Ile-Asn-Asn-Asn-Cys-NH2
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
|
C35H58N12O14S2 935.053000 |
CWCPBBZVUALKSD-HFOKRWRUSA-N | Q99619 | SPRY domain-containing SOCS box protein 2 |
BindingDB, PubChem
BindingDB:BDBM50055507; PubChem:CID102369413
|
Local ready
Direct docking supported
|
|
E3L045029
BDB045029
|
Ac-Asp-Ile-Asn-Asn-Asn-NH2
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
|
C24H39N9O11 629.628000 |
SHDJRAFCASQCOT-YIRTUVOVSA-N | Q99619 | SPRY domain-containing SOCS box protein 2 |
BindingDB, PubChem
BindingDB:BDBM50055508; PubChem:CID118711531
|
Local ready
Direct docking supported
|
|
E3L045030
BDB045030
|
Ac-Cys(1)-Val-Asp-Ile-Asn-Asn-Asn-D-Cys(1)-NH2
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
|
C35H56N12O14S2 933.037000 |
VXFIYXDXPBZJRN-VNDFSXJLSA-N | Q99619 | SPRY domain-containing SOCS box protein 2 |
BindingDB, PubChem
BindingDB:BDBM50055509; PubChem:CID118711530
|
Local ready
Direct docking supported
|
|
E3L045031
BDB045031
|
BDBM50055865
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
|
C22H22N4O3S 422.510000 |
DCENWABDGQHVNA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055865; PubChem:CID118708490
|
Local ready
Direct docking supported
|
|
E3L045032
BDB045032
|
BDBM50055883
CC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C20H20N4O3S 396.472000 |
VIQDSQOMTOWQHC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055883; PubChem:CID118708492
|
Local ready
Direct docking supported
|
|
E3L045033
BDB045033
|
BDBM50055884
CCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C21H22N4O3S 410.499000 |
OMMKYFCLDGFEKI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055884; PubChem:CID118708493
|
Local ready
Direct docking supported
|
|
E3L045034
BDB045034
|
BDBM50055885
COc1ccc(CC(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
|
C27H26N4O4S 502.596000 |
WSEVDHVPJRNHPT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055885; PubChem:CID118708495
|
Local ready
Direct docking supported
|
|
E3L045035
BDB045035
|
BDBM50055886
N#Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
|
C26H21N5O3S 483.553000 |
SMLIDOKPBKLGMF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055886; PubChem:CID118708499
|
Local ready
Direct docking supported
|
|
E3L045036
BDB045036
|
BDBM50055887
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccccn2)CC1
|
C24H21N5O3S 459.531000 |
KPCQSCPABZJUIQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055887; PubChem:CID118708510
|
Local ready
Direct docking supported
|
|
E3L045037
BDB045037
|
BDBM50055888
O=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C24H21N5O3S 459.531000 |
LVBMYYKALKEWHG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055888; PubChem:CID118708509
|
Local ready
Direct docking supported
|
|
E3L045038
BDB045038
|
BDBM50055889
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2cccs2)CC1
|
C23H20N4O3S2 464.572000 |
QLYSARPMVZIZST-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055889; PubChem:CID118708506
|
Local ready
Direct docking supported
|
|
E3L045039
BDB045039
|
BDBM50055890
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
|
C26H22N4O5S 502.552000 |
PRAPIVSQEVRZMD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055890; PubChem:CID118708505
|
Local ready
Direct docking supported
|
|
E3L045040
BDB045040
|
BDBM50055891
O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
|
C25H21BrN4O3S 537.439000 |
SBAZIGMYHNYVMZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50055891; PubChem:CID118708502
|
Local ready
Direct docking supported
|