BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 166 hits from Broad Institute of MIT and Harvard   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0890n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50435127
PNG
(CHEMBL2392022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM85035
PNG
(CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Show InChI InChI=1/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
<0.200n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.210n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156454
PNG
(CHEMBL264100 | des-Arg10-Kallidin)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.220n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50049949
PNG
((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/s2
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Dexamethasone from glucocorticoid receptor in human HeLaS3 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEK293 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50435126
PNG
(CHEMBL2392023)
Show SMILES Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1/C26H27IN2/c27-22-13-7-8-14-23(22)28-25-21-15-17-29(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26,28H,15-18H2/t25-,26-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.60n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1


(Homo sapiens (Human))
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.90n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
4.30n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
8.80n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Haloperidol from sigma 1 receptor in human jurkat cells after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM22568
PNG
(1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-...)
Show SMILES CNC(NC#N)=NCCSCc1csc(N=C(N)N)n1
Show InChI InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Aminopotentidine from human recombinant histamine H2 receptor expressed in CHOK1 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
84n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES Nc1ccc(cc1NC(=O)[C@H]1C[C@@H]2CC[C@H](C1)O2)-c1ccc(F)cc1
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
176n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
500n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES Nc1ccc(cc1NC(=O)[C@H]1C[C@@H]2CC[C@H](C1)O2)-c1ccc(F)cc1
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
519n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
2.08E+3n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50435127
PNG
(CHEMBL2392022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.210n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.220n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM85035
PNG
(CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Show InChI InChI=1/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.280n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156454
PNG
(CHEMBL264100 | des-Arg10-Kallidin)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.870n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BDKRB2


(Homo sapiens (Human))
BDBM50049949
PNG
((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/s2
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylat...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.30n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50435126
PNG
(CHEMBL2392023)
Show SMILES Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1/C26H27IN2/c27-22-13-7-8-14-23(22)28-25-21-15-17-29(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26,28H,15-18H2/t25-,26-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50429531
PNG
(CHEMBL2333340)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C16H16N2O3/c19-15(17-11-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)16(20)18-21/h1-9,21H,10-11H2,(H,17,19)(H,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 60 mins by fluorescence assay


J Med Chem 56: 4816-20 (2013)


Article DOI: 10.1021/jm400390r
BindingDB Entry DOI: 10.7270/Q27H1M0S
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 4n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 4.10n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Dexamethasone from glucocorticoid receptor in human HeLaS3 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid type B receptor subunit 1


(Homo sapiens (Human))
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50429530
PNG
(CHEMBL2333341)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C15H14N2O3/c18-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(19)17-20/h1-9,20H,10H2,(H,16,18)(H,17,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50429532
PNG
(CHEMBL2333339)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C15H15N3O3/c19-14(17-10-7-11-5-8-16-9-6-11)12-1-3-13(4-2-12)15(20)18-21/h1-6,8-9,21H,7,10H2,(H,17,19)(H,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 11n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEK293 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50429527
PNG
(CHEMBL2333344)
Show SMILES ONC(=O)C1=CCCCC1
Show InChI InChI=1S/C7H11NO2/c9-7(8-10)6-4-2-1-3-5-6/h4,10H,1-3,5H2,(H,8,9)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/a25



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfl...


J Med Chem 56: 1772-6 (2013)


Article DOI: 10.1021/jm301355j
BindingDB Entry DOI: 10.7270/Q2XK8GWB
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


Article DOI: 10.1016/j.bmc.2016.06.040
BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Haloperidol from sigma 1 receptor in human jurkat cells after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Displayed 1 to 50 (of 166 total )  |  Next  |  Last  >>
Jump to: