| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L060501
BDB060501
|
BDBM50555358
O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
|
C17H17BrClN5O2S 470.780000 |
IQJGNSRTDWXVEA-MBNYWOFBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555358; PubChem:CID52947019
|
Local ready
Direct docking supported
|
|
E3L060502
BDB060502
|
BDBM50555359
O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
|
C17H17ClFN5O2S 409.874000 |
SYUSMRSYJFQLIO-MBNYWOFBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555359; PubChem:CID52948824
|
Local ready
Direct docking supported
|
|
E3L060503
BDB060503
|
BDBM50555360
CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
|
C20H20IN5O2S 521.384000 |
XKSUSBQIYJJDGC-RVKKMQEKSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555360; PubChem:CID162645078
|
Local ready
Direct docking supported
|
|
E3L060504
BDB060504
|
BDBM50555361
O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
|
C17H17Cl2N5O3 410.261000 |
JBHTYMXPBACJJH-MBNYWOFBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555361; PubChem:CID162676839
|
Local ready
Direct docking supported
|
|
E3L060505
BDB060505
|
BDBM50555362
O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
|
C17H17BrClN5O3 454.712000 |
IWVKHQXTSJJJBY-MBNYWOFBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555362; PubChem:CID162650065
|
Local ready
Direct docking supported
|
|
E3L060506
BDB060506
|
BDBM50555363
O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
|
C17H17ClIN5O3 501.712000 |
YNJLPUNKRNXONY-MBNYWOFBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50555363; PubChem:CID162656763
|
Local ready
Direct docking supported
|
|
E3L060507
BDB060507
|
N-(4-aminophenyl)-6-methyl-2-oxochromene-3-carboxamide
Cc1ccc2oc(=O)c(C(=O)Nc3ccc(N)cc3)cc2c1
|
C17H14N2O3 294.310000 |
BCOQZELHYUDVIX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50556153; PubChem:CID162645692
|
Local ready
Direct docking supported
|
|
E3L060508
BDB060508
|
BDBM50556156
Cc1ccc2oc(=O)c(C(=O)Nc3ccc(NC(=N)N)cc3)cc2c1
|
C18H16N4O3 336.351000 |
MKGOAXOHAYLLFT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50556156; PubChem:CID162673959
|
Local ready
Direct docking supported
|
|
E3L060509
BDB060509
|
BDBM50556157
N=C(N)Nc1ccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)cc1
|
C17H12BrClN4O3 435.665000 |
JGKOMXQXMFSESD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50556157; PubChem:CID162653815
|
Local ready
Direct docking supported
|
|
E3L060510
BDB060510
|
4-[(4-Methylphenyl)-pyridin-2-ylmethyl]phenol
Cc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
|
C19H17NO 275.351000 |
AKQMLZBPROMBQD-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556458; PubChem:CID90265263
|
Local ready
Direct docking supported
|
|
E3L060511
BDB060511
|
4-[(4-Bromophenyl)-pyridin-2-ylmethyl]phenol
Oc1ccc(C(c2ccc(Br)cc2)c2ccccn2)cc1
|
C18H14BrNO 340.220000 |
BSIKFWVBWNVAAL-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556459; PubChem:CID162661639
|
Local ready
Direct docking supported
|
|
E3L060512
BDB060512
|
4-[(4-Chlorophenyl)-pyridin-2-ylmethyl]phenol
Oc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1
|
C18H14ClNO 295.769000 |
OPYWFZGJXNQQEZ-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556460; PubChem:CID71113745
|
Local ready
Direct docking supported
|
|
E3L060513
BDB060513
|
4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]phenol
Oc1ccc(C(c2ccc(F)cc2)c2ccccn2)cc1
|
C18H14FNO 279.314000 |
FAHJIYLQHFDGQI-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556461; PubChem:CID162662139
|
Local ready
Direct docking supported
|
|
E3L060514
BDB060514
|
[4-[(4-Methylphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2ccccn2)cc1
|
C21H19NO2 317.388000 |
WUXNQBWLIGCOBZ-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556462; PubChem:CID90265268
|
Local ready
Direct docking supported
|
|
E3L060515
BDB060515
|
[4-[(4-Bromophenyl)-pyridin-2-ylmethyl]phenyl] acetate
CC(=O)Oc1ccc(C(c2ccc(Br)cc2)c2ccccn2)cc1
|
C20H16BrNO2 382.257000 |
NADHXASCDKTTIT-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556463; PubChem:CID162646621
|
Local ready
Direct docking supported
|
|
E3L060516
BDB060516
|
[4-[(4-Chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate
CC(=O)Oc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1
|
C20H16ClNO2 337.806000 |
JXCVSEMZVDRFRA-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556464; PubChem:CID162669343
|
Local ready
Direct docking supported
|
|
E3L060517
BDB060517
|
[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]phenyl] acetate
CC(=O)Oc1ccc(C(c2ccc(F)cc2)c2ccccn2)cc1
|
C20H16FNO2 321.351000 |
GZKCHFZVPZWTMY-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556465; PubChem:CID162654259
|
Local ready
Direct docking supported
|
|
E3L060518
BDB060518
|
BDBM50556466
CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2cccc[n+]2[O-])cc1
|
C21H19NO3 333.387000 |
PAMRMPJHNGJWRO-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556466; PubChem:CID162650456
|
Local ready
Direct docking supported
|
|
E3L060519
BDB060519
|
BDBM50556467
CC(=O)Oc1ccc(C(c2ccc(Br)cc2)c2cccc[n+]2[O-])cc1
|
C20H16BrNO3 398.256000 |
FYKUMGAOAVRBEH-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556467; PubChem:CID162665652
|
Local ready
Direct docking supported
|
|
E3L060520
BDB060520
|
BDBM50556468
CC(=O)Oc1ccc(C(c2ccc(Cl)cc2)c2cccc[n+]2[O-])cc1
|
C20H16ClNO3 353.805000 |
JWAAPNYCQOVZEO-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50556468; PubChem:CID162645863
|
Local ready
Direct docking supported
|