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PubMed code 23524643

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50428121
PNG
(CHEMBL2331674)
Show SMILES NC(=O)CCNC(=O)C(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1 |r,wU:183.194,56.57,119.125,wD:151.160,161.171,172.183,45.46,97.102,34.34,24.23,108.114,87.91,(43.34,-23.24,;42.87,-24.71,;43.9,-25.84,;41.37,-25.04,;40.9,-26.5,;39.4,-26.83,;38.94,-28.29,;39.97,-29.43,;37.43,-28.62,;37.49,-27.07,;36.45,-25.95,;36.91,-24.48,;35.87,-23.35,;36.17,-21.84,;35.01,-20.82,;37.63,-21.35,;37.93,-19.84,;39.33,-19.19,;39.16,-17.66,;40.29,-16.62,;41.75,-17.08,;42.88,-16.04,;42.55,-14.54,;44.35,-16.5,;45.69,-15.76,;47.02,-16.56,;48.38,-15.83,;48.57,-14.3,;50.08,-14.01,;50.83,-15.36,;49.78,-16.48,;45.73,-14.22,;44.42,-13.41,;47.08,-13.48,;47.12,-11.94,;45.81,-11.14,;45.84,-9.59,;44.52,-8.79,;44.56,-7.25,;45.91,-6.51,;47.22,-7.31,;47.19,-8.85,;48.48,-11.2,;49.8,-12,;48.51,-9.65,;49.87,-8.92,;51.18,-9.72,;52.54,-8.98,;53.85,-9.77,;55.21,-9.04,;56.52,-9.83,;56.48,-11.37,;57.87,-9.09,;49.91,-7.37,;48.58,-6.56,;51.26,-6.63,;51.3,-5.09,;49.97,-4.28,;50,-2.74,;51.27,-1.87,;50.82,-.4,;49.29,-.36,;48.29,.81,;46.77,.55,;46.26,-.93,;47.26,-2.09,;48.77,-1.81,;52.64,-4.35,;52.68,-2.8,;53.95,-5.15,;37.65,-17.36,;36.89,-18.7,;35.88,-28.54,;34.83,-27.41,;33.33,-27.75,;32.29,-26.61,;30.75,-26.64,;30,-27.99,;29.96,-25.32,;28.43,-25.34,;27.49,-24.11,;26.03,-24.61,;24.78,-23.73,;23.38,-24.38,;22.13,-23.5,;22.26,-21.96,;20.74,-24.14,;19.4,-23.39,;19.39,-21.84,;18.05,-21.06,;16.65,-21.71,;15.61,-20.56,;16.37,-19.22,;17.87,-19.53,;18.06,-24.16,;18.07,-25.7,;16.73,-23.4,;15.4,-24.17,;15.4,-25.71,;14.07,-26.49,;12.73,-25.73,;11.41,-26.51,;11.42,-28.06,;12.76,-28.81,;14.09,-28.04,;14.06,-23.4,;14.05,-21.87,;12.72,-24.19,;11.39,-23.42,;11.39,-21.89,;10.04,-21.11,;10.04,-19.58,;8.69,-18.81,;8.68,-17.28,;7.34,-16.51,;10.02,-16.5,;10.05,-24.2,;10.06,-25.75,;8.71,-23.44,;7.37,-24.22,;7.38,-25.76,;6.06,-26.54,;4.66,-25.93,;3.63,-27.07,;4.4,-28.4,;3.93,-29.86,;4.97,-31.02,;6.48,-30.68,;6.95,-29.22,;5.91,-28.08,;6.05,-23.45,;4.71,-24.23,;6.04,-21.92,;26.06,-26.15,;27.53,-26.6,;36.97,-30.08,;35.46,-30.41,;34.43,-29.28,;35,-31.88,;33.49,-32.21,;33.03,-33.67,;34.07,-34.81,;31.53,-34,;31.06,-35.47,;29.6,-35.96,;29.61,-37.5,;28.37,-38.41,;26.96,-37.79,;25.72,-38.71,;25.89,-40.24,;24.31,-38.09,;22.99,-38.86,;21.64,-38.1,;20.31,-38.87,;20.16,-40.41,;18.66,-40.74,;17.87,-39.41,;18.89,-38.26,;22.99,-40.41,;24.33,-41.18,;21.66,-41.19,;21.67,-42.73,;23.01,-43.49,;23.01,-45.03,;24.36,-45.79,;24.37,-47.34,;23.04,-48.11,;21.7,-47.36,;21.69,-45.82,;20.33,-43.5,;19,-42.74,;20.35,-45.05,;19.02,-45.82,;17.69,-45.06,;16.34,-45.84,;15.01,-45.07,;13.67,-45.86,;12.34,-45.09,;12.33,-43.55,;11,-45.88,;19.02,-47.37,;20.37,-48.14,;17.7,-48.15,;17.7,-49.69,;19.04,-50.47,;19.06,-52,;17.82,-52.91,;18.3,-54.37,;19.84,-54.36,;20.87,-55.5,;22.38,-55.18,;22.85,-53.71,;21.81,-52.57,;20.31,-52.9,;16.37,-50.47,;16.37,-52.02,;15.04,-49.7,;31.07,-37.96,;31.97,-36.72,)|
Show InChI InChI=1S/C130H166N48O21/c131-106(179)42-50-146-126(199)130(43-19-48-144-111(184)70-176-67-82(170-173-176)36-39-107(180)157-103(57-85-63-141-73-154-85)123(196)166-100(51-76-21-4-1-5-22-76)120(193)160-94(33-16-45-147-127(135)136)117(190)163-97(114(132)187)54-79-60-150-91-30-13-10-27-88(79)91,44-20-49-145-112(185)71-177-68-83(171-174-177)37-40-108(181)158-104(58-86-64-142-74-155-86)124(197)167-101(52-77-23-6-2-7-24-77)121(194)161-95(34-17-46-148-128(137)138)118(191)164-98(115(133)188)55-80-61-151-92-31-14-11-28-89(80)92)169-110(183)66-153-113(186)72-178-69-84(172-175-178)38-41-109(182)159-105(59-87-65-143-75-156-87)125(198)168-102(53-78-25-8-3-9-26-78)122(195)162-96(35-18-47-149-129(139)140)119(192)165-99(116(134)189)56-81-62-152-93-32-15-12-29-90(81)93/h1-15,21-32,60-65,67-69,73-75,94-105,150-152H,16-20,33-59,66,70-72H2,(H2,131,179)(H2,132,187)(H2,133,188)(H2,134,189)(H,141,154)(H,142,155)(H,143,156)(H,144,184)(H,145,185)(H,146,199)(H,153,186)(H,157,180)(H,158,181)(H,159,182)(H,160,193)(H,161,194)(H,162,195)(H,163,190)(H,164,191)(H,165,192)(H,166,196)(H,167,197)(H,168,198)(H,169,183)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)/t94-,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Universit£ P. et M. Curie

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay

ACS Med Chem Lett 4: 98-102 (2013)


Article DOI: 10.1021/ml300312b
BindingDB Entry DOI: 10.7270/Q2D50P8X
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50428120
PNG
(CHEMBL2331673)
Show SMILES CC(=O)NCC(=O)NC(CCCNC(=O)CCNC(=O)C(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)CCNC(=O)C(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O |r|
Show InChI InChI=1S/C275H356N100O46/c1-161(376)316-140-231(386)355-273(264(419)307-107-86-222(276)377,89-38-101-301-223(378)87-108-308-265(420)274(91-40-103-303-234(389)149-370-143-174(358-364-370)74-80-225(380)331-216(122-180-134-295-155-325-180)258(413)349-210(110-162-44-8-2-9-45-162)252(407)337-198(68-32-95-310-267(283)284)246(401)343-204(240(277)395)116-168-128-317-192-62-26-20-56-186(168)192,92-41-104-304-235(390)150-371-144-175(359-365-371)75-81-226(381)332-217(123-181-135-296-156-326-181)259(414)350-211(111-163-46-10-3-11-47-163)253(408)338-199(69-33-96-311-268(285)286)247(402)344-205(241(278)396)117-169-129-318-193-63-27-21-57-187(169)193)356-232(387)141-323-238(393)153-374-147-178(362-368-374)78-84-229(384)335-220(126-184-138-299-159-329-184)262(417)353-214(114-166-52-16-6-17-53-166)256(411)341-202(72-36-99-314-271(291)292)250(405)347-208(244(281)399)120-172-132-321-196-66-30-24-60-190(172)196)90-39-102-302-224(379)88-109-309-266(421)275(93-42-105-305-236(391)151-372-145-176(360-366-372)76-82-227(382)333-218(124-182-136-297-157-327-182)260(415)351-212(112-164-48-12-4-13-49-164)254(409)339-200(70-34-97-312-269(287)288)248(403)345-206(242(279)397)118-170-130-319-194-64-28-22-58-188(170)194,94-43-106-306-237(392)152-373-146-177(361-367-373)77-83-228(383)334-219(125-183-137-298-158-328-183)261(416)352-213(113-165-50-14-5-15-51-165)255(410)340-201(71-35-98-313-270(289)290)249(404)346-207(243(280)398)119-171-131-320-195-65-29-23-59-189(171)195)357-233(388)142-324-239(394)154-375-148-179(363-369-375)79-85-230(385)336-221(127-185-139-300-160-330-185)263(418)354-215(115-167-54-18-7-19-55-167)257(412)342-203(73-37-100-315-272(293)294)251(406)348-209(245(282)400)121-173-133-322-197-67-31-25-61-191(173)197/h2-31,44-67,128-139,143-148,155-160,198-221,317-322H,32-43,68-127,140-142,149-154H2,1H3,(H2,276,377)(H2,277,395)(H2,278,396)(H2,279,397)(H2,280,398)(H2,281,399)(H2,282,400)(H,295,325)(H,296,326)(H,297,327)(H,298,328)(H,299,329)(H,300,330)(H,301,378)(H,302,379)(H,303,389)(H,304,390)(H,305,391)(H,306,392)(H,307,419)(H,308,420)(H,309,421)(H,316,376)(H,323,393)(H,324,394)(H,331,380)(H,332,381)(H,333,382)(H,334,383)(H,335,384)(H,336,385)(H,337,407)(H,338,408)(H,339,409)(H,340,410)(H,341,411)(H,342,412)(H,343,401)(H,344,402)(H,345,403)(H,346,404)(H,347,405)(H,348,406)(H,349,413)(H,350,414)(H,351,415)(H,352,416)(H,353,417)(H,354,418)(H,355,386)(H,356,387)(H,357,388)(H4,283,284,310)(H4,285,286,311)(H4,287,288,312)(H4,289,290,313)(H4,291,292,314)(H4,293,294,315)/t198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210+,211+,212+,213+,214+,215+,216-,217-,218-,219-,220-,221-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Universit£ P. et M. Curie

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay

ACS Med Chem Lett 4: 98-102 (2013)


Article DOI: 10.1021/ml300312b
BindingDB Entry DOI: 10.7270/Q2D50P8X
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50428122
PNG
(CHEMBL2331675)
Show SMILES CC(=O)NCCCC(CCCNC(C)=O)(NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)nn1)C(=O)NCCC(N)=O |r,wU:63.64,wD:31.30,41.41,52.53,(25.31,-2.71,;25.77,-1.25,;24.73,-.1,;27.27,-.89,;28.31,-2.04,;29.81,-1.7,;30.85,-2.82,;32.4,-2.89,;32.46,-1.37,;31.42,-.22,;31.88,1.25,;30.84,2.37,;31.3,3.84,;32.8,4.17,;30.27,4.97,;31.94,-4.37,;30.44,-4.69,;29.4,-3.57,;29.97,-6.16,;28.47,-6.49,;28,-7.95,;29.04,-9.09,;26.5,-8.28,;26.04,-9.75,;24.57,-10.24,;24.58,-11.78,;23.35,-12.69,;21.94,-12.07,;20.7,-12.98,;20.87,-14.51,;19.29,-12.37,;17.97,-13.15,;16.63,-12.38,;15.29,-13.15,;15.14,-14.69,;13.64,-15.01,;12.86,-13.69,;13.88,-12.54,;17.97,-14.69,;19.31,-15.45,;16.64,-15.46,;16.65,-17,;17.99,-17.77,;17.99,-19.31,;16.67,-20.09,;16.68,-21.63,;18.02,-22.39,;19.35,-21.61,;19.34,-20.07,;15.31,-17.78,;13.98,-17.01,;15.32,-19.33,;14,-20.1,;12.66,-19.33,;11.33,-20.11,;9.99,-19.35,;8.66,-20.13,;7.32,-19.37,;7.32,-17.83,;5.99,-20.15,;14,-21.64,;15.35,-22.42,;12.67,-22.42,;12.68,-23.97,;14.02,-24.74,;14.03,-26.27,;12.8,-27.18,;13.28,-28.64,;14.81,-28.64,;15.85,-29.77,;17.35,-29.45,;17.82,-27.98,;16.79,-26.84,;15.29,-27.17,;11.35,-24.74,;11.35,-26.28,;10.02,-23.97,;26.05,-12.24,;26.94,-11,;33.91,-2.58,;34.94,-3.7,;34.37,-1.1,;35.87,-.79,;36.34,.69,;37.84,1.01,;38.3,2.48,;38.87,-.13,)|
Show InChI InChI=1S/C56H77N19O12/c1-34(76)61-22-9-19-56(20-10-23-62-35(2)77,54(87)63-24-18-46(57)78)72-48(80)30-66-49(81)32-75-31-38(73-74-75)16-17-47(79)68-44(27-39-29-60-33-67-39)52(84)70-43(25-36-11-4-3-5-12-36)51(83)69-42(15-8-21-64-55(58)59)50(82)71-45(53(85)86)26-37-28-65-41-14-7-6-13-40(37)41/h3-7,11-14,28-29,31,33,42-45,65H,8-10,15-27,30,32H2,1-2H3,(H2,57,78)(H,60,67)(H,61,76)(H,62,77)(H,63,87)(H,66,81)(H,68,79)(H,69,83)(H,70,84)(H,71,82)(H,72,80)(H,85,86)(H4,58,59,64)/t42-,43+,44-,45-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Universit£ P. et M. Curie

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay

ACS Med Chem Lett 4: 98-102 (2013)


Article DOI: 10.1021/ml300312b
BindingDB Entry DOI: 10.7270/Q2D50P8X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%