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BDBM50408047 CHEMBL3038096

SMILES: [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1cccs1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O)-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1

InChI Key: InChIKey=GLGIPOFSNUBXAM-QSBTYHCNSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50408047   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50408047
PNG
(CHEMBL3038096)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C1CCCCC1
Show InChI InChI=1S/C57H89N19O13S/c58-37(17-7-21-65-55(59)60)47(81)71-38(18-8-22-66-56(61)62)51(85)74-24-10-20-43(74)53(87)76-30-35(78)27-44(76)50(84)68-29-45(79)70-40(28-36-16-11-25-90-36)48(82)73-42(32-77)49(83)72-41(26-33-12-3-1-4-13-33)52(86)75(34-14-5-2-6-15-34)31-46(80)69-39(54(88)89)19-9-23-67-57(63)64/h1,3-4,11-13,16,25,34-35,37-44,77-78H,2,5-10,14-15,17-24,26-32,58H2,(H,68,84)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41-,42+,43+,44+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.02E+3n/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta


J Med Chem 39: 1472-84 (1996)


Article DOI: 10.1021/jm950716i
BindingDB Entry DOI: 10.7270/Q2HQ413S
More data for this
Ligand-Target Pair
BDKRB2


(RAT)
BDBM50408047
PNG
(CHEMBL3038096)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C1CCCCC1
Show InChI InChI=1S/C57H89N19O13S/c58-37(17-7-21-65-55(59)60)47(81)71-38(18-8-22-66-56(61)62)51(85)74-24-10-20-43(74)53(87)76-30-35(78)27-44(76)50(84)68-29-45(79)70-40(28-36-16-11-25-90-36)48(82)73-42(32-77)49(83)72-41(26-33-12-3-1-4-13-33)52(86)75(34-14-5-2-6-15-34)31-46(80)69-39(54(88)89)19-9-23-67-57(63)64/h1,3-4,11-13,16,25,34-35,37-44,77-78H,2,5-10,14-15,17-24,26-32,58H2,(H,68,84)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41-,42+,43+,44+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 18.6n/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay


J Med Chem 39: 1472-84 (1996)


Article DOI: 10.1021/jm950716i
BindingDB Entry DOI: 10.7270/Q2HQ413S
More data for this
Ligand-Target Pair