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Compile Data Set for Download or QSAR

Found 119 hits with Last Name = 'ishikawa' and Initial = 'n'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=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](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,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-,139-,140-,141-,150-,151-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=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](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,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-,139-,140-,141-,150-,151-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=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](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,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-,139-,140-,141-,150-,151-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.10n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM86732
PNG
(3-(5,6,7,8-tetrahydro-9-isopropyl-carbazol-3-yl)-1...)
Show SMILES CC(C)n1c2CCCCc2c2cc(NC(=O)N(C)CCc3ccncc3)ccc12
Show InChI InChI=1S/C24H30N4O/c1-17(2)28-22-7-5-4-6-20(22)21-16-19(8-9-23(21)28)26-24(29)27(3)15-12-18-10-13-25-14-11-18/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3,(H,26,29)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 4.30n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))		BDBM86733
PNG
(5,5-DIMETHYL-2-(2,3,4,9-TETRAHYDRO-3,3-DIMETHYL-1O...)
Show SMILES CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc23)C(=O)C1 |t:8|
Show InChI InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 25n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM86732
PNG
(3-(5,6,7,8-tetrahydro-9-isopropyl-carbazol-3-yl)-1...)
Show SMILES CC(C)n1c2CCCCc2c2cc(NC(=O)N(C)CCc3ccncc3)ccc12
Show InChI InChI=1S/C24H30N4O/c1-17(2)28-22-7-5-4-6-20(22)21-16-19(8-9-23(21)28)26-24(29)27(3)15-12-18-10-13-25-14-11-18/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3,(H,26,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM86733
PNG
(5,5-DIMETHYL-2-(2,3,4,9-TETRAHYDRO-3,3-DIMETHYL-1O...)
Show SMILES CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc23)C(=O)C1 |t:8|
Show InChI InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM86733
PNG
(5,5-DIMETHYL-2-(2,3,4,9-TETRAHYDRO-3,3-DIMETHYL-1O...)
Show SMILES CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc23)C(=O)C1 |t:8|
Show InChI InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25052
PNG
(3-{6-bromoimidazo[1,2-a]pyridin-3-yl}-1-[(2-methyl...)
Show SMILES Cc1ccc(cc1S(=O)(=O)n1ccc(n1)-c1cnc2ccc(Br)cn12)[N+]([O-])=O
Show InChI InChI=1S/C17H12BrN5O4S/c1-11-2-4-13(23(24)25)8-16(11)28(26,27)22-7-6-14(20-22)15-9-19-17-5-3-12(18)10-21(15)17/h2-10H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.80n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25056
PNG
(4-{6-chloroimidazo[1,2-a]pyridin-3-yl}-2-[(2-methy...)
Show SMILES Cc1ccc(cc1S(=O)(=O)c1nc(cs1)-c1cnc2ccc(Cl)cn12)[N+]([O-])=O
Show InChI InChI=1S/C17H11ClN4O4S2/c1-10-2-4-12(22(23)24)6-15(10)28(25,26)17-20-13(9-27-17)14-7-19-16-5-3-11(18)8-21(14)16/h2-9H,1H3
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n/an/a 2.80n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25050
PNG
(3-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1-...)
Show SMILES Cc1nc2ccc(Cl)cn2c1-c1ccn(n1)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H14ClN5O4S/c1-11-3-5-14(24(25)26)9-16(11)29(27,28)23-8-7-15(21-23)18-12(2)20-17-6-4-13(19)10-22(17)18/h3-10H,1-2H3
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n/an/a 2.80n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428851
PNG
(US10532048, Example 236)
Show SMILES C[C@@H](NC(=O)[C@H]1[C@@H](N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)C(=O)c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C31H33Cl2N3O4S/c1-19(20-10-4-3-5-11-20)34-30(37)28-22-12-6-7-13-23(22)31(38)36(29(28)24-17-16-21(32)18-25(24)33)27-15-9-8-14-26(27)35-41(2,39)40/h3-7,10-13,16-19,26-29,35H,8-9,14-15H2,1-2H3,(H,34,37)/t19-,26+,27+,28-,29+/m1/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25030
PNG
(3-{6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl}-1-[...)
Show SMILES Cc1nc2ccc(Br)cn2c1-c1ccn(n1)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H14BrN5O4S/c1-11-3-5-14(24(25)26)9-16(11)29(27,28)23-8-7-15(21-23)18-12(2)20-17-6-4-13(19)10-22(17)18/h3-10H,1-2H3
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n/an/a 3.10n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428855
PNG
(US10532048, Example 631)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)[N-]OCc2cccc(OCC([O-])=O)c2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C32H33Cl2N3O8S/c1-46(42,43)36-26-11-4-5-12-27(26)37-30(24-14-13-20(33)16-25(24)34)29(22-9-2-3-10-23(22)32(37)41)31(40)35-45-17-19-7-6-8-21(15-19)44-18-28(38)39/h2-3,6-10,13-16,26-27,29-30,36H,4-5,11-12,17-18H2,1H3,(H2,35,38,39,40)/p-2/t26-,27-,29+,30-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428852
PNG
(US10532048, Example 542)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)[N-]OCc2cc(cs2)C([O-])=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C29H29Cl2N3O7S2/c1-43(39,40)33-23-8-4-5-9-24(23)34-26(21-11-10-17(30)13-22(21)31)25(19-6-2-3-7-20(19)28(34)36)27(35)32-41-14-18-12-16(15-42-18)29(37)38/h2-3,6-7,10-13,15,23-26,33H,4-5,8-9,14H2,1H3,(H2,32,35,37,38)/p-2/t23-,24-,25+,26-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428853
PNG
(US10532048, Example 560)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NOCc2cccc(c2)C(O)=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C31H31Cl2N3O7S/c1-44(41,42)35-25-11-4-5-12-26(25)36-28(23-14-13-20(32)16-24(23)33)27(21-9-2-3-10-22(21)30(36)38)29(37)34-43-17-18-7-6-8-19(15-18)31(39)40/h2-3,6-10,13-16,25-28,35H,4-5,11-12,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428854
PNG
(US10532048, Example 589)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NOCc2ccccn2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C29H30Cl2N4O5S/c1-41(38,39)34-24-11-4-5-12-25(24)35-27(22-14-13-18(30)16-23(22)31)26(20-9-2-3-10-21(20)29(35)37)28(36)33-40-17-19-8-6-7-15-32-19/h2-3,6-10,13-16,24-27,34H,4-5,11-12,17H2,1H3,(H,33,36)/t24-,25-,26+,27-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428856
PNG
(US10532048, Example 700)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NCCc2cccc(c2)C(=O)NS(C)(=O)=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C33H36Cl2N4O7S2/c1-47(43,44)37-27-12-5-6-13-28(27)39-30(25-15-14-22(34)19-26(25)35)29(23-10-3-4-11-24(23)33(39)42)32(41)36-17-16-20-8-7-9-21(18-20)31(40)38-48(2,45)46/h3-4,7-11,14-15,18-19,27-30,37H,5-6,12-13,16-17H2,1-2H3,(H,36,41)(H,38,40)/t27-,28-,29+,30-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428859
PNG
(US10532048, Example 712)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NOCc2ccc(cc2)C(F)(F)C(O)=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C32H31Cl2F2N3O7S/c1-47(44,45)38-25-8-4-5-9-26(25)39-28(23-15-14-20(33)16-24(23)34)27(21-6-2-3-7-22(21)30(39)41)29(40)37-46-17-18-10-12-19(13-11-18)32(35,36)31(42)43/h2-3,6-7,10-16,25-28,38H,4-5,8-9,17H2,1H3,(H,37,40)(H,42,43)/t25-,26-,27+,28-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428860
PNG
(US10532048, Example 856)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NOCc2ccc(CC(O)=O)cc2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C32H33Cl2N3O7S/c1-45(42,43)36-26-8-4-5-9-27(26)37-30(24-15-14-21(33)17-25(24)34)29(22-6-2-3-7-23(22)32(37)41)31(40)35-44-18-20-12-10-19(11-13-20)16-28(38)39/h2-3,6-7,10-15,17,26-27,29-30,36H,4-5,8-9,16,18H2,1H3,(H,35,40)(H,38,39)/t26-,27-,29+,30-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428857
PNG
(US10532048, Example 701)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NCCc2ccc(CC(O)=O)cc2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C33H35Cl2N3O6S/c1-45(43,44)37-27-8-4-5-9-28(27)38-31(25-15-14-22(34)19-26(25)35)30(23-6-2-3-7-24(23)33(38)42)32(41)36-17-16-20-10-12-21(13-11-20)18-29(39)40/h2-3,6-7,10-15,19,27-28,30-31,37H,4-5,8-9,16-18H2,1H3,(H,36,41)(H,39,40)/t27-,28-,30+,31-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428858
PNG
(US10532048, Example 709)
Show SMILES CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1[C@H]([C@H](C(=O)NOCc2ccc(OCCCC(O)=O)cc2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C34H37Cl2N3O8S/c1-48(44,45)38-28-9-4-5-10-29(28)39-32(26-17-14-22(35)19-27(26)36)31(24-7-2-3-8-25(24)34(39)43)33(42)37-47-20-21-12-15-23(16-13-21)46-18-6-11-30(40)41/h2-3,7-8,12-17,19,28-29,31-32,38H,4-6,9-11,18,20H2,1H3,(H,37,42)(H,40,41)/t28-,29-,31+,32-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428841
PNG
(US10532048, Example 61)
Show SMILES OC[C@H](Cc1ccccc1)N1[C@H]([C@H](C(=O)NCCc2ccccn2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C32H29Cl2N3O3/c33-22-13-14-27(28(34)19-22)30-29(31(39)36-17-15-23-10-6-7-16-35-23)25-11-4-5-12-26(25)32(40)37(30)24(20-38)18-21-8-2-1-3-9-21/h1-14,16,19,24,29-30,38H,15,17-18,20H2,(H,36,39)/t24-,29+,30-/m0/s1
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Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244126
PNG
(CHEMBL459464 | N-cycloheptyl-7-methoxy-2-(4-(pyrro...)
Show SMILES COc1ccc2c(NC3CCCCCC3)nc(nc2c1)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O/c1-31-21-10-11-22-23(18-21)27-25(28-24(22)26-19-8-4-2-3-5-9-19)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)
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n/an/a 13n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244050
PNG
(C-014C | CHEMBL509396 | N-Cycloheptyl-2-[4-(cyclop...)
Show SMILES COc1cc2nc(NC3CCCC3)nc(NC3CCCCCC3)c2cc1OC
Show InChI InChI=1S/C22H32N4O2/c1-27-19-13-17-18(14-20(19)28-2)25-22(24-16-11-7-8-12-16)26-21(17)23-15-9-5-3-4-6-10-15/h13-16H,3-12H2,1-2H3,(H2,23,24,25,26)
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Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243945
PNG
(2-(1,4'-Bipiperidine-1'-yl)-N-cycloheptyl-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243945
PNG
(2-(1,4'-Bipiperidine-1'-yl)-N-cycloheptyl-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244083
PNG
(CHEMBL451783 | N-cycloheptyl-2-(4-(cyclopentyl(met...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N(C)C1CCCC1
Show InChI InChI=1S/C28H43N5O2/c1-32(21-12-8-9-13-21)22-14-16-33(17-15-22)28-30-24-19-26(35-3)25(34-2)18-23(24)27(31-28)29-20-10-6-4-5-7-11-20/h18-22H,4-17H2,1-3H3,(H,29,30,31)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))		BDBM428850
PNG
(US10532048, Example 62)
Show SMILES OC[C@@H](N1[C@H]([C@H](C(=O)NCCc2ccccc2)c2ccccc2C1=O)c1ccc(Cl)cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C32H28Cl2N2O3/c33-23-15-16-26(27(34)19-23)30-29(31(38)35-18-17-21-9-3-1-4-10-21)24-13-7-8-14-25(24)32(39)36(30)28(20-37)22-11-5-2-6-12-22/h1-16,19,28-30,37H,17-18,20H2,(H,35,38)/t28-,29-,30+/m1/s1
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n/an/a 18.3n/an/an/an/an/an/a



Seldar Pharma Inc.

US Patent


Assay Description
A BB2 receptor binding test was carried out using a membrane sample prepared from a human prostate cancer-derived PC-3 cell. The PC-3 cell was cultur...

US Patent US10532048 (2020)


BindingDB Entry DOI: 10.7270/Q22R3V1R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244380
PNG
(CHEMBL487635 | N-Cycloheptyl-6,7-dimethoxy-2-(4-py...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C26H39N5O2/c1-32-23-17-21-22(18-24(23)33-2)28-26(29-25(21)27-19-9-5-3-4-6-10-19)31-15-11-20(12-16-31)30-13-7-8-14-30/h17-20H,3-16H2,1-2H3,(H,27,28,29)
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n/an/a 19n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Mus musculus)		BDBM50265742
PNG
(CHEMBL521737 | {1'-[4-(Cycloheptylamino)-6,7-dimet...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C28H43N5O3/c1-35-25-16-23-24(17-26(25)36-2)30-28(31-27(23)29-21-9-5-3-4-6-10-21)32-14-11-22(12-15-32)33-13-7-8-20(18-33)19-34/h16-17,20-22,34H,3-15,18-19H2,1-2H3,(H,29,30,31)
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n/an/a 19n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265669
PNG
((1'-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquinaz...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C27H34ClN5O3/c1-35-24-14-22-23(15-25(24)36-2)30-27(31-26(22)29-20-7-5-19(28)6-8-20)32-12-9-21(10-13-32)33-11-3-4-18(16-33)17-34/h5-8,14-15,18,21,34H,3-4,9-13,16-17H2,1-2H3,(H,29,30,31)
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n/an/a 19n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244380
PNG
(CHEMBL487635 | N-Cycloheptyl-6,7-dimethoxy-2-(4-py...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C26H39N5O2/c1-32-23-17-21-22(18-24(23)33-2)28-26(29-25(21)27-19-9-5-3-4-6-10-19)31-15-11-20(12-16-31)30-13-7-8-14-30/h17-20H,3-16H2,1-2H3,(H,27,28,29)
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n/an/a 19n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25057
PNG
(imidazo[1,2-a]pyridine derivative, 14b | {2-[(4-{6...)
Show SMILES OCc1ccc(cc1S(=O)c1nc(cs1)-c1cnc2ccc(Cl)cn12)[N+]([O-])=O
Show InChI InChI=1S/C17H11ClN4O4S2/c18-11-2-4-16-19-6-14(21(16)7-11)13-9-27-17(20-13)28(26)15-5-12(22(24)25)3-1-10(15)8-23/h1-7,9,23H,8H2
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n/an/a 20n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265669
PNG
((1'-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquinaz...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C27H34ClN5O3/c1-35-24-14-22-23(15-25(24)36-2)30-27(31-26(22)29-20-7-5-19(28)6-8-20)32-12-9-21(10-13-32)33-11-3-4-18(16-33)17-34/h5-8,14-15,18,21,34H,3-4,9-13,16-17H2,1-2H3,(H,29,30,31)
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n/an/a 23n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245036
PNG
(CHEMBL486840 | N-(4-Chlorophenyl)-6,7-dimethoxy-2-...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H30ClN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-17(26)6-8-18)31-13-9-19(10-14-31)30-11-3-4-12-30/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,28,29)
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n/an/a 24n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7968-74 (2008)


Article DOI: 10.1016/j.bmc.2008.07.062
BindingDB Entry DOI: 10.7270/Q2QJ7H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245036
PNG
(CHEMBL486840 | N-(4-Chlorophenyl)-6,7-dimethoxy-2-...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H30ClN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-17(26)6-8-18)31-13-9-19(10-14-31)30-11-3-4-12-30/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,28,29)
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n/an/a 24n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245034
PNG
(CHEMBL488018 | N-(3,4-Difluorophenyl)-6,7-dimethox...)
Show SMILES COc1cc2nc(nc(Nc3ccc(F)c(F)c3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H29F2N5O2/c1-33-22-14-18-21(15-23(22)34-2)29-25(30-24(18)28-16-5-6-19(26)20(27)13-16)32-11-7-17(8-12-32)31-9-3-4-10-31/h5-6,13-15,17H,3-4,7-12H2,1-2H3,(H,28,29,30)
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n/an/a 25n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7968-74 (2008)


Article DOI: 10.1016/j.bmc.2008.07.062
BindingDB Entry DOI: 10.7270/Q2QJ7H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265742
PNG
(CHEMBL521737 | {1'-[4-(Cycloheptylamino)-6,7-dimet...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C28H43N5O3/c1-35-25-16-23-24(17-26(25)36-2)30-28(31-27(23)29-21-9-5-3-4-6-10-21)32-14-11-22(12-15-32)33-13-7-8-20(18-33)19-34/h16-17,20-22,34H,3-15,18-19H2,1-2H3,(H,29,30,31)
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n/an/a 30n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244125
PNG
(CHEMBL516936 | N-cycloheptyl-6-methoxy-2-(4-(pyrro...)
Show SMILES COc1ccc2nc(nc(NC3CCCCCC3)c2c1)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O/c1-31-21-10-11-23-22(18-21)24(26-19-8-4-2-3-5-9-19)28-25(27-23)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)
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n/an/a 31n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245069
PNG
(CHEMBL487835 | N-(4-Fluorophenyl)-6,7-dimethoxy-2-...)
Show SMILES COc1cc2nc(nc(Nc3ccc(F)cc3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H30FN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-17(26)6-8-18)31-13-9-19(10-14-31)30-11-3-4-12-30/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,28,29)
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n/an/a 31n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7968-74 (2008)


Article DOI: 10.1016/j.bmc.2008.07.062
BindingDB Entry DOI: 10.7270/Q2QJ7H49
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25055
PNG
(4-{6-chloroimidazo[1,2-a]pyridin-3-yl}-2-[(2-methy...)
Show SMILES Cc1ccc(cc1S(=O)c1nc(cs1)-c1cnc2ccc(Cl)cn12)[N+]([O-])=O
Show InChI InChI=1S/C17H11ClN4O3S2/c1-10-2-4-12(22(23)24)6-15(10)27(25)17-20-13(9-26-17)14-7-19-16-5-3-11(18)8-21(14)16/h2-9H,1H3
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n/an/a 31n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 403-12 (2007)


Article DOI: 10.1016/j.bmc.2006.09.047
BindingDB Entry DOI: 10.7270/Q2SJ1HXZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243946
PNG
(CHEMBL453594 | N-cycloheptyl-2-(4-(4-fluoropiperid...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCC(F)CC1
Show InChI InChI=1S/C27H40FN5O2/c1-34-24-17-22-23(18-25(24)35-2)30-27(31-26(22)29-20-7-5-3-4-6-8-20)33-15-11-21(12-16-33)32-13-9-19(28)10-14-32/h17-21H,3-16H2,1-2H3,(H,29,30,31)
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n/an/a 32n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Mus musculus)		BDBM50243945
PNG
(2-(1,4'-Bipiperidine-1'-yl)-N-cycloheptyl-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 39n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245071
PNG
(3-[(1-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquin...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N(C)CCCO
Show InChI InChI=1S/C25H32ClN5O3/c1-30(11-4-14-32)19-9-12-31(13-10-19)25-28-21-16-23(34-3)22(33-2)15-20(21)24(29-25)27-18-7-5-17(26)6-8-18/h5-8,15-16,19,32H,4,9-14H2,1-3H3,(H,27,28,29)
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PubMed
n/an/a 43n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7968-74 (2008)


Article DOI: 10.1016/j.bmc.2008.07.062
BindingDB Entry DOI: 10.7270/Q2QJ7H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265667
PNG
(1'-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquinazo...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC(O)C1
Show InChI InChI=1S/C26H32ClN5O3/c1-34-23-14-21-22(15-24(23)35-2)29-26(30-25(21)28-18-7-5-17(27)6-8-18)31-12-9-19(10-13-31)32-11-3-4-20(33)16-32/h5-8,14-15,19-20,33H,3-4,9-13,16H2,1-2H3,(H,28,29,30)
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n/an/a 48n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265670
PNG
(CHEMBL526474 | N-(4-Chlorophenyl)-6,7-dimethoxy-2-...)
Show SMILES COCC1CCCN(C1)C1CCN(CC1)c1nc(Nc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C28H36ClN5O3/c1-35-18-19-5-4-12-34(17-19)22-10-13-33(14-11-22)28-31-24-16-26(37-3)25(36-2)15-23(24)27(32-28)30-21-8-6-20(29)7-9-21/h6-9,15-16,19,22H,4-5,10-14,17-18H2,1-3H3,(H,30,31,32)
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n/an/a 52n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Mus musculus)		BDBM50265669
PNG
((1'-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquinaz...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C27H34ClN5O3/c1-35-24-14-22-23(15-25(24)36-2)30-27(31-26(22)29-20-7-5-19(28)6-8-20)32-12-9-21(10-13-32)33-11-3-4-18(16-33)17-34/h5-8,14-15,18,21,34H,3-4,9-13,16-17H2,1-2H3,(H,29,30,31)
KEGG

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n/an/a 58n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50265749
PNG
(1'-(4-{[2-(4-Chlorophenyl)ethyl]amino}-6,7-dimetho...)
Show SMILES COc1cc2nc(nc(NCCc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N1CCCC(CO)C1
Show InChI InChI=1S/C29H38ClN5O3/c1-37-26-16-24-25(17-27(26)38-2)32-29(33-28(24)31-12-9-20-5-7-22(30)8-6-20)34-14-10-23(11-15-34)35-13-3-4-21(18-35)19-36/h5-8,16-17,21,23,36H,3-4,9-15,18-19H2,1-2H3,(H,31,32,33)
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n/an/a 61n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis

Bioorg Med Chem 17: 64-73 (2008)


Article DOI: 10.1016/j.bmc.2008.11.020
BindingDB Entry DOI: 10.7270/Q21836BS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50245072
PNG
(4-[(1-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquin...)
Show SMILES COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N1CCC(CC1)N(C)CCCCO
Show InChI InChI=1S/C26H34ClN5O3/c1-31(12-4-5-15-33)20-10-13-32(14-11-20)26-29-22-17-24(35-3)23(34-2)16-21(22)25(30-26)28-19-8-6-18(27)7-9-19/h6-9,16-17,20,33H,4-5,10-15H2,1-3H3,(H,28,29,30)
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n/an/a 61n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7968-74 (2008)


Article DOI: 10.1016/j.bmc.2008.07.062
BindingDB Entry DOI: 10.7270/Q2QJ7H49
More data for this
Ligand-Target Pair
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