| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L059781
BDB059781
|
Mark-IN-2
Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
|
C18H18ClF2N5OS 425.892000 |
NGFGTMFVWSDFPS-UKRRQHHQSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50536681; PubChem:CID89735655
|
Local ready
Direct docking supported
|
|
E3L059782
BDB059782
|
BDBM50536780
CC[C@H](NC(=O)c1ccc2c(ccn2S(=O)(=O)c2cccc3ccccc23)c1)c1ccccc1
|
C28H24N2O3S 468.578000 |
SEVOIRSEDVSYGP-VWLOTQADSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50536780; PubChem:CID114286451
|
Local ready
Direct docking supported
|
|
E3L059783
BDB059783
|
BDBM50536784
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
|
C97H156N26O29 2150.468000 |
FCJFVGVCANSCFJ-KETCVZDTSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50536784; PubChem:CID155556649
|
Local ready
Direct docking supported
|
|
E3L059784
BDB059784
|
BDBM50536790
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1
|
C24H20FN3O2 401.441000 |
HVEABAGWWBLXHR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50536790; PubChem:CID132601725
|
Local ready
Direct docking supported
|
|
E3L059785
BDB059785
|
BDBM50536935
O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F
|
C24H25FN4O3 436.487000 |
ZKLQWWOVTJLLRS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536935; PubChem:CID141726120
|
Local ready
Direct docking supported
|
|
E3L059786
BDB059786
|
Mefuparib
CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1
|
C17H15FN2O2 298.317000 |
ROBJKLPZIPNAMV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536936; PubChem:CID71488522
|
Local ready
Direct docking supported
|
|
E3L059787
BDB059787
|
BDBM50536937
CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
|
C24H22FN5O2 431.471000 |
ONWFSNLHAZAPLW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536937; PubChem:CID76684090
|
Local ready
Direct docking supported
|
|
E3L059788
BDB059788
|
BDBM50536938
O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
|
C23H18ClN3O2 403.869000 |
BOYHFRMRSLOWLL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536938; PubChem:CID3796800
|
Local ready
Direct docking supported
|
|
E3L059789
BDB059789
|
BDBM50536939
CC(C)(C)[Si](C)(C)OCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
|
C29H37FN4O5Si 568.722000 |
PVTGCPNFDHKZPA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536939; PubChem:CID155560210
|
Local ready
Direct docking supported
|
|
E3L059790
BDB059790
|
Alanine anhydride, trans-(A+-)-
C[C@@H]1NC(=O)[C@@H](C)NC1=O
|
C6H10N2O2 142.158000 |
WWISPHBAYBECQZ-ZXZARUISSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536940; PubChem:CID676438
|
Local ready
Direct docking supported
|
|
E3L059791
BDB059791
|
BDBM50536941
CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21
|
C21H25N3O2 351.450000 |
YZOLUQIAJRPDPW-QGMBQPNBSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536941; PubChem:CID129896919
|
Local ready
Direct docking supported
|
|
E3L059792
BDB059792
|
BDBM50536942
NC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12
|
C24H24N6O2 428.496000 |
XRONFEOKSMLPJF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536942; PubChem:CID155551741
|
Local ready
Direct docking supported
|
|
E3L059793
BDB059793
|
N-hydroxy-3-[[4-(4-phenylphenyl)benzoyl]amino]benzamide
O=C(NO)c1cccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1
|
C26H20N2O3 408.457000 |
HOFYQESGIQOGIE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536943; PubChem:CID155554427
|
Local ready
Direct docking supported
|
|
E3L059794
BDB059794
|
Cyclo(alanylalanyl)
C[C@@H]1NC(=O)[C@H](C)NC1=O
|
C6H10N2O2 142.158000 |
WWISPHBAYBECQZ-IMJSIDKUSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50536944; PubChem:CID165356
|
Local ready
Direct docking supported
|
|
E3L059795
BDB059795
|
BDBM50537147
CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1
|
C26H29Cl2N3O5 534.440000 |
DGQSIRLZPGLPLS-HNNXBMFYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50537147; PubChem:CID121333528
|
Local ready
Direct docking supported
|
|
E3L059796
BDB059796
|
BDBM50537291
CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C
|
C22H26N4O6S4 570.740000 |
WGLWNZBIJQLQOG-GXRSIYKFSA-N | Q09472 | Hypoxia-inducible factor 1-alpha, Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM50537291
|
Local ready
Direct docking supported
|
|
E3L059797
BDB059797
|
BDBM50537292
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCC(N)=O)cc3OC(C)C)cc2OCC(C)C)cc1OCC(C)C
|
C135H205N35O43 3006.327000 |
BCCQTEQCTPPZMW-JEWOZGQDSA-N | Q09472 | Hypoxia-inducible factor 1-alpha |
BindingDB
BindingDB:BDBM50537292
|
Local ready
Direct docking supported
|
|
E3L059798
BDB059798
|
H-Gln-Leu-Thr-Ser-Tyr-Asp-Cys-Glu-Val-Asn-Ala-OH
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O
|
C51H79N13O21S 1242.330000 |
BPGJODCHUGTRMW-IBKPEGKLSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB, PubChem
BindingDB:BDBM50537293; PubChem:CID155567681
|
Local ready
Direct docking supported
|
|
E3L059799
BDB059799
|
Oligooxopoerazine-23-L(Nle)AQ
CCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O
|
C24H42N6O5 494.637000 |
WRTHYDNQBKGXRB-VJANTYMQSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB, PubChem
BindingDB:BDBM50537294; PubChem:CID86302292
|
Local ready
Direct docking supported
|
|
E3L059800
BDB059800
|
BDBM50537295
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
|
C42H71N13O13 966.108000 |
HNMGNQLZEXZQMB-OTZFQDRUSA-N | Q09472 | Hypoxia-inducible factor 1-alpha, Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM50537295
|
Local ready
Direct docking supported
|