| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L065301
BDB065301
|
BDBM50650901
COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)sc2cc1OC
|
C23H18N2O5S 434.473000 |
BEKFTVSPDCCDQG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50650901; PubChem:CID177371482
|
Local ready
Direct docking supported
|
|
E3L065302
BDB065302
|
BDBM50650902
COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)sc2cc1OC
|
C21H16N2O5S 408.435000 |
QXXPNVFLXYWREI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50650902; PubChem:CID177371483
|
Local ready
Direct docking supported
|
|
E3L065303
BDB065303
|
6-Amidino-2-naphthol
N=C(N)c1ccc2cc(O)ccc2c1
|
C11H10N2O 186.214000 |
ULKSSXOMKDEKPC-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50650903; PubChem:CID171644
|
Local ready
Direct docking supported
|
|
E3L065304
BDB065304
|
3-Methyl-1,3-benzothiazol-2(3H)-imine
Cn1c(=N)sc2ccccc21
|
C8H8N2S 164.233000 |
VYFQTZSQRZCAGR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50650904; PubChem:CID84642
|
Local ready
Direct docking supported
|
|
E3L065305
BDB065305
|
BDBM50650927
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(F)cn5)CC4)c3)nc12
|
C25H23FN8O3 502.510000 |
BTXUKBPFPHAMAC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50650927; PubChem:CID177371505
|
Local ready
Direct docking supported
|
|
E3L065306
BDB065306
|
BDBM50650928
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Cl)cn5)CC4)c3)nc12
|
C25H23ClN8O3 518.965000 |
VVVYIXNVAPSYSE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50650928; PubChem:CID177371506
|
Local ready
Direct docking supported
|
|
E3L065307
BDB065307
|
BDBM50650929
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Br)cn5)CC4)c3)nc12
|
C25H23BrN8O3 563.416000 |
AJCFYLHZMCTQJH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50650929; PubChem:CID177371507
|
Local ready
Direct docking supported
|
|
E3L065308
BDB065308
|
Parp-1/2-IN-2
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12
|
C25H23IN8O3 610.416000 |
VQUQBABVYFSBGV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50650930; PubChem:CID168475896
|
Local ready
Direct docking supported
|
|
E3L065309
BDB065309
|
BDBM50650931
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(C(F)(F)F)cn5)CC4)c3)nc12
|
C26H23F3N8O3 552.517000 |
VQPODCQNXLPCBS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50650931; PubChem:CID177371508
|
Local ready
Direct docking supported
|
|
E3L065310
BDB065310
|
BDBM50651255
CC1c2ccccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C26H22FN3O2 427.479000 |
JZYRKZRFJCSSTC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651255; PubChem:CID177371726
|
Local ready
Direct docking supported
|
|
E3L065311
BDB065311
|
BDBM50651256
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2ccccc2C1C1CC1
|
C28H24FN3O2 453.517000 |
LOUJIHZMLVFUCX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651256; PubChem:CID177371727
|
Local ready
Direct docking supported
|
|
E3L065312
BDB065312
|
BDBM50651257
COc1ccc2c(c1)C(C)N(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
|
C27H24FN3O3 457.505000 |
SEWCHFJAEPWDBM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651257; PubChem:CID177371728
|
Local ready
Direct docking supported
|
|
E3L065313
BDB065313
|
BDBM50651258
CC1c2cc(F)ccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C26H21F2N3O2 445.469000 |
NIPNRPLZBXDCFV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651258; PubChem:CID177371729
|
Local ready
Direct docking supported
|
|
E3L065314
BDB065314
|
BDBM50651259
CC1Cn2nncc2CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C22H19FN6O2 418.432000 |
UZLRRTPZSGHLAZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651259; PubChem:CID177371730
|
Local ready
Direct docking supported
|
|
E3L065315
BDB065315
|
BDBM50651260
CC1(C)Cn2nncc2CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C23H21FN6O2 432.459000 |
SVBJBTVVKBPLDR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651260; PubChem:CID177371731
|
Local ready
Direct docking supported
|
|
E3L065316
BDB065316
|
BDBM50651261
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
|
C22H19FN6O2 418.432000 |
KTCOFLOJRYYTOS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651261; PubChem:CID177371732
|
Local ready
Direct docking supported
|
|
E3L065317
BDB065317
|
BDBM50651262
CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
|
C23H21FN6O2 432.459000 |
JKLPLPHGROORAP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651262; PubChem:CID177371733
|
Local ready
Direct docking supported
|
|
E3L065318
BDB065318
|
BDBM50651263
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nncn21
|
C22H19FN6O2 418.432000 |
YTFRNQYSGNGHRK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651263; PubChem:CID177371734
|
Local ready
Direct docking supported
|
|
E3L065319
BDB065319
|
BDBM50651264
CC(C)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
|
C25H25FN6O2 460.513000 |
YAQNRKUMXLRXNS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651264; PubChem:CID177371735
|
Local ready
Direct docking supported
|
|
E3L065320
BDB065320
|
BDBM50651265
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CC3)n21
|
C25H23FN6O2 458.497000 |
HXIMIFDXVHRGTM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50651265; PubChem:CID177371736
|
Local ready
Direct docking supported
|