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BDBM50244578 CHEMBL4076755

SMILES: CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1

InChI Key: InChIKey=HQRYNSJXPXVUBY-BQELOSIBSA-N

Data: 1 KI  3 EC50

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 4 hits for monomerid = 50244578   
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
Apelin receptor


(Homo sapiens (Human))		BDBM50244578
PNG
(CHEMBL4076755)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1 |r,c:18|
Show InChI InChI=1S/C67H108N22O16/c1-4-5-15-42-62(101)89-31-14-23-51(89)61(100)83-45(65(104)105)18-7-6-17-43(63(102)88-30-13-22-50(88)60(99)82-42)80-53(92)39(16-8-9-26-68)78-57(96)47(33-38-34-73-36-76-38)85-58(97)48(35-90)86-56(95)46(32-37(2)3)84-54(93)40(19-10-27-74-66(69)70)79-59(98)49-21-12-29-87(49)64(103)44(20-11-28-75-67(71)72)81-55(94)41-24-25-52(91)77-41/h6-7,34,36-37,39-51,90H,4-5,8-33,35,68H2,1-3H3,(H,73,76)(H,77,91)(H,78,96)(H,79,98)(H,80,92)(H,81,94)(H,82,99)(H,83,100)(H,84,93)(H,85,97)(H,86,95)(H,104,105)(H4,69,70,74)(H4,71,72,75)/b7-6-/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counti...

J Med Chem 61: 2266-2277 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01353
BindingDB Entry DOI: 10.7270/Q27M0BC2
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM50244578
PNG
(CHEMBL4076755)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1 |r,c:18|
Show InChI InChI=1S/C67H108N22O16/c1-4-5-15-42-62(101)89-31-14-23-51(89)61(100)83-45(65(104)105)18-7-6-17-43(63(102)88-30-13-22-50(88)60(99)82-42)80-53(92)39(16-8-9-26-68)78-57(96)47(33-38-34-73-36-76-38)85-58(97)48(35-90)86-56(95)46(32-37(2)3)84-54(93)40(19-10-27-74-66(69)70)79-59(98)49-21-12-29-87(49)64(103)44(20-11-28-75-67(71)72)81-55(94)41-24-25-52(91)77-41/h6-7,34,36-37,39-51,90H,4-5,8-33,35,68H2,1-3H3,(H,73,76)(H,77,91)(H,78,96)(H,79,98)(H,80,92)(H,81,94)(H,82,99)(H,83,100)(H,84,93)(H,85,97)(H,86,95)(H,104,105)(H4,69,70,74)(H4,71,72,75)/b7-6-/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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n/an/an/an/a 272n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.

J Med Chem 61: 2266-2277 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01353
BindingDB Entry DOI: 10.7270/Q27M0BC2
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM50244578
PNG
(CHEMBL4076755)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1 |r,c:18|
Show InChI InChI=1S/C67H108N22O16/c1-4-5-15-42-62(101)89-31-14-23-51(89)61(100)83-45(65(104)105)18-7-6-17-43(63(102)88-30-13-22-50(88)60(99)82-42)80-53(92)39(16-8-9-26-68)78-57(96)47(33-38-34-73-36-76-38)85-58(97)48(35-90)86-56(95)46(32-37(2)3)84-54(93)40(19-10-27-74-66(69)70)79-59(98)49-21-12-29-87(49)64(103)44(20-11-28-75-67(71)72)81-55(94)41-24-25-52(91)77-41/h6-7,34,36-37,39-51,90H,4-5,8-33,35,68H2,1-3H3,(H,73,76)(H,77,91)(H,78,96)(H,79,98)(H,80,92)(H,81,94)(H,82,99)(H,83,100)(H,84,93)(H,85,97)(H,86,95)(H,104,105)(H4,69,70,74)(H4,71,72,75)/b7-6-/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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n/an/an/an/a 469n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2

J Med Chem 61: 2266-2277 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01353
BindingDB Entry DOI: 10.7270/Q27M0BC2
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM50244578
PNG
(CHEMBL4076755)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1 |r,c:18|
Show InChI InChI=1S/C67H108N22O16/c1-4-5-15-42-62(101)89-31-14-23-51(89)61(100)83-45(65(104)105)18-7-6-17-43(63(102)88-30-13-22-50(88)60(99)82-42)80-53(92)39(16-8-9-26-68)78-57(96)47(33-38-34-73-36-76-38)85-58(97)48(35-90)86-56(95)46(32-37(2)3)84-54(93)40(19-10-27-74-66(69)70)79-59(98)49-21-12-29-87(49)64(103)44(20-11-28-75-67(71)72)81-55(94)41-24-25-52(91)77-41/h6-7,34,36-37,39-51,90H,4-5,8-33,35,68H2,1-3H3,(H,73,76)(H,77,91)(H,78,96)(H,79,98)(H,80,92)(H,81,94)(H,82,99)(H,83,100)(H,84,93)(H,85,97)(H,86,95)(H,104,105)(H4,69,70,74)(H4,71,72,75)/b7-6-/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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n/an/an/an/a 19n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand

J Med Chem 61: 2266-2277 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01353
BindingDB Entry DOI: 10.7270/Q27M0BC2
More data for this
Ligand-Target Pair