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BDBM50358563 CHEMBL1923666

SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O

InChI Key: InChIKey=FDPBRBMLLVILMV-WPWJWESQSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50358563   
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
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.40n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50358563
PNG
(CHEMBL1923666)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r,wU:8.8,106.111,24.25,wD:12.21,4.4,48.48,58.59,73.76,84.87,98.103,117.122,(7.4,-50.38,;6.07,-49.61,;6.07,-48.07,;4.73,-47.3,;4.73,-45.77,;3.4,-44.99,;2.06,-45.76,;2.06,-47.31,;.73,-45,;-.6,-45.77,;-1.93,-45,;-1.93,-43.46,;-3.27,-45.77,;-3.27,-47.31,;-1.93,-48.08,;-.6,-47.3,;.73,-48.07,;.74,-49.61,;2.07,-50.38,;-.6,-50.38,;-1.94,-49.62,;-4.6,-45,;-5.94,-45.77,;-5.94,-47.31,;-7.27,-45,;-8.61,-45.77,;-7.27,-43.47,;-5.94,-42.7,;-5.94,-41.15,;-4.61,-40.38,;-4.61,-38.84,;-3.27,-38.07,;-3.27,-36.53,;-1.94,-38.84,;-.61,-38.07,;.73,-38.84,;2.06,-38.07,;3.38,-37.29,;.73,-43.45,;2.06,-42.68,;-.6,-42.69,;6.07,-44.99,;6.07,-43.45,;7.4,-45.76,;8.73,-44.99,;10.07,-45.76,;10.07,-47.29,;11.4,-44.98,;12.73,-45.75,;12.73,-47.29,;14.07,-48.06,;15.54,-47.57,;16.45,-48.81,;15.55,-50.07,;14.08,-49.6,;14.07,-44.98,;14.07,-43.44,;15.41,-45.75,;16.74,-44.98,;16.74,-43.44,;17.5,-42.1,;16.72,-40.78,;17.46,-39.44,;19.01,-39.42,;19.76,-38.08,;21.3,-38.06,;22.09,-39.39,;21.33,-40.73,;19.79,-40.75,;19.04,-42.09,;18.07,-45.75,;18.07,-47.28,;19.4,-44.98,;20.74,-45.74,;20.74,-47.28,;22.08,-48.05,;22.08,-49.59,;23.41,-50.36,;23.41,-51.89,;22.08,-52.66,;24.75,-52.67,;22.08,-44.97,;22.08,-43.43,;23.41,-45.74,;24.74,-44.97,;24.74,-43.42,;26.07,-42.65,;27.32,-43.56,;28.57,-42.65,;28.09,-41.19,;28.86,-39.85,;28.09,-38.52,;26.55,-38.52,;25.78,-39.86,;26.55,-41.19,;26.07,-45.73,;26.07,-47.27,;27.41,-44.96,;28.74,-45.73,;28.74,-47.27,;30.08,-48.04,;31.41,-47.27,;30.08,-49.58,;30.08,-44.96,;30.08,-43.42,;31.41,-45.73,;32.75,-44.96,;32.75,-43.41,;34.08,-42.65,;34.08,-41.1,;35.41,-40.33,;35.41,-38.79,;34.07,-38.01,;36.74,-38.02,;34.08,-45.73,;34.08,-47.26,;35.42,-44.95,;36.74,-45.72,;36.74,-47.26,;38.09,-48.03,;39.42,-47.26,;40.75,-48.03,;40.76,-49.57,;39.42,-50.34,;38.09,-49.56,;38.09,-44.95,;38.09,-43.4,;39.42,-45.72,;40.75,-44.94,;42.08,-45.72,;43.42,-44.95,;42.08,-47.25,)|
Show InChI InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.60n/an/an/an/an/an/an/an/a



H. Lee Moffitt Cancer Center& Research Institute

Curated by ChEMBL


Assay Description
Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis


J Med Chem 54: 8078-84 (2011)


Article DOI: 10.1021/jm201226w
BindingDB Entry DOI: 10.7270/Q2G1618K
More data for this
Ligand-Target Pair