| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L020901
BDB020901
|
BDBM498921
Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CCCCN(C)C)N(C)C3CCCCC3)C[C@@H]2C(=O)NCc2cccs2)c(F)c1
|
C34H50FN5O3S 627.871000 |
JAUJECFQKYOHTH-FAOMPSFFSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498921; PubChem:CID154623833
|
Local ready
Direct docking supported
|
|
E3L020902
BDB020902
|
BDBM498922
CN(C1CCCCC1)[C@H](CCCCNS(C)(=O)=O)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
|
C33H54N6O5S2 678.966000 |
CBJKTQXOAUCHDS-ZGIBFIJWSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498922; PubChem:CID155064985
|
Local ready
Direct docking supported
|
|
E3L020903
BDB020903
|
BDBM498923
CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
|
C43H65N7O3S 760.106000 |
IJHRCVLLCXBNKC-AUFGFFTNSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM498923
|
Local ready
Direct docking supported
|
|
E3L020904
BDB020904
|
BDBM498924
CN(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)S(C)(=O)=O
|
C33H54N6O5S2 678.966000 |
FXYOMAYKWCZNPH-ZGIBFIJWSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498924; PubChem:CID154623850
|
Local ready
Direct docking supported
|
|
E3L020905
BDB020905
|
BDBM498925
CN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
|
C34H56N6O3S 628.928000 |
SHNPTOPUNIOIIA-FRXPANAUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498925; PubChem:CID154623824
|
Local ready
Direct docking supported
|
|
E3L020906
BDB020906
|
BDBM498926
CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
|
C33H54N6O3S 614.901000 |
QFXCWSWCSJVCDF-ZGIBFIJWSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498926; PubChem:CID154623841
|
Local ready
Direct docking supported
|
|
E3L020907
BDB020907
|
BDBM498927
CS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F
|
C34H53F3N6O5S2 746.963000 |
RSUKODPGJIIOTC-ZGIBFIJWSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM498927
|
Local ready
Direct docking supported
|
|
E3L020908
BDB020908
|
BDBM498928
O=C(Nc1cccs1)[C@H]1CN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCCC2(CCNC2=O)C1
|
C34H52N6O4S 640.895000 |
ALXRTSBZYYYROZ-WZLXPCSASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM498928; PubChem:CID162369426
|
Local ready
Direct docking supported
|
|
E3L020909
BDB020909
|
US11020380, Example 246
CCc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc(OC)c1OC
|
C26H24N4O3 440.503000 |
AHZRNAIKZIPABC-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499557; PubChem:CID146627189
|
Local ready
Direct docking supported
|
|
E3L020910
BDB020910
|
BDBM499572
COc1ccc(C(=O)O)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(=O)[nH]c3)cn2)c1
|
C22H18N4O5 418.409000 |
HQGWOLKPNJJGSZ-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499572; PubChem:CID146627196
|
Local ready
Direct docking supported
|
|
E3L020911
BDB020911
|
US11020380, Example 313
CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2-c2cnc(OCCCN(C)C)nc2)cn1
|
C26H30N6O2 458.566000 |
VFISDLLUGODYTF-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499625; PubChem:CID146626450
|
Local ready
Direct docking supported
|
|
E3L020912
BDB020912
|
US11020380, Example 382
CN(C)CCCOC1C=CC(c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)=CN1
|
C29H32N6O2 496.615000 |
NNYUYIJVUXHZTN-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499694; PubChem:CID146626289
|
Local ready
Direct docking supported
|
|
E3L020913
BDB020913
|
US11020380, Example 385
CCOn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cc1=O
|
C26H23N5O3 453.502000 |
MKMGFUFSRXCXAS-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499697; PubChem:CID146626467
|
Local ready
Direct docking supported
|
|
E3L020914
BDB020914
|
US11020380, Example 394
Cn1cc(-c2ncc(-c3ccccc3)o2)c(-c2ccccc2)cc1=O
|
C21H16N2O2 328.371000 |
FVYKDNOAEDISTK-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM499706; PubChem:CID135355246
|
Local ready
Direct docking supported
|
|
E3L020915
BDB020915
|
BDBM503561
O=C(NC1CC1)c1ccc(N2CCN(C(=O)CCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)c(Cl)c1
|
C25H25Cl2N5O3 514.413000 |
RSFVVMOORBEYQG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503561; PubChem:CID137289749
|
Local ready
Direct docking supported
|
|
E3L020916
BDB020916
|
BDBM503562
NC(=O)c1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1
|
C22H22ClN5O3 439.903000 |
KJYNUBQNUKNDSF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503562; PubChem:CID137289713
|
Local ready
Direct docking supported
|
|
E3L020917
BDB020917
|
BDBM503563
CNC(=O)c1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1
|
C23H24ClN5O3 453.930000 |
KYZJKYGUVGFTFT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503563; PubChem:CID137289755
|
Local ready
Direct docking supported
|
|
E3L020918
BDB020918
|
BDBM503564
O=C(NC1CC1)c1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1
|
C25H26ClN5O3 479.968000 |
RFESLLKFMSTAGB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503564; PubChem:CID137289687
|
Local ready
Direct docking supported
|
|
E3L020919
BDB020919
|
BDBM503565
O=C(NC1CCC1)c1ccc(N2CCN(C(=O)CCc3nc(=O)c4ccccc4[nH]3)CC2)c(Cl)c1
|
C26H28ClN5O3 493.995000 |
VKZNGDOKTNBOCZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503565; PubChem:CID137289659
|
Local ready
Direct docking supported
|
|
E3L020920
BDB020920
|
BDBM503566
CC1(NC(=O)c2ccc(N3CCN(C(=O)CCc4nc(=O)c5ccccc5[nH]4)CC3)c(Cl)c2)CC1
|
C26H28ClN5O3 493.995000 |
ZAXDEQOKVCROCL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM503566; PubChem:CID137289752
|
Local ready
Direct docking supported
|