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BDBM50124406 CHEMBL3623450

SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc3ccccc3[nH]1)NC(=O)CSC[C@H](NC2=O)C(N)=O)[C@@H](C)O

InChI Key: InChIKey=QKXUQASQZXYDCF-NOLDGVLCSA-N

Data: 4 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 4 hits for monomerid = 50124406   
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
Growth factor receptor-bound protein 7


(Homo sapiens (Human))		BDBM50124406
PNG
(CHEMBL3623450)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc3ccccc3[nH]1)NC(=O)CSC[C@H](NC2=O)C(N)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C68H80N14O20S/c1-35(83)57-66(99)79-49(27-37-13-6-3-7-14-37)67(100)82-24-10-17-51(82)65(98)80-50(58(70)91)33-103-34-54(86)74-46(29-41-28-40-15-8-9-16-42(40)72-41)62(95)76-45(25-36-11-4-2-5-12-36)61(94)75-43(22-23-55(87)88)59(92)71-32-53(85)73-44(26-38-18-20-39(21-19-38)68(101)102)60(93)78-48(31-56(89)90)63(96)77-47(30-52(69)84)64(97)81-57/h2-9,11-16,18-21,28,35,43-51,57,72,83H,10,17,22-27,29-34H2,1H3,(H2,69,84)(H2,70,91)(H,71,92)(H,73,85)(H,74,86)(H,75,94)(H,76,95)(H,77,96)(H,78,93)(H,79,99)(H,80,98)(H,81,97)(H,87,88)(H,89,90)(H,101,102)/t35-,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/a 6.57E+3n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 50 mM...

J Med Chem 58: 7707-18 (2015)


BindingDB Entry DOI: 10.7270/Q23X88GG
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 10


(Homo sapiens (Human))		BDBM50124406
PNG
(CHEMBL3623450)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc3ccccc3[nH]1)NC(=O)CSC[C@H](NC2=O)C(N)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C68H80N14O20S/c1-35(83)57-66(99)79-49(27-37-13-6-3-7-14-37)67(100)82-24-10-17-51(82)65(98)80-50(58(70)91)33-103-34-54(86)74-46(29-41-28-40-15-8-9-16-42(40)72-41)62(95)76-45(25-36-11-4-2-5-12-36)61(94)75-43(22-23-55(87)88)59(92)71-32-53(85)73-44(26-38-18-20-39(21-19-38)68(101)102)60(93)78-48(31-56(89)90)63(96)77-47(30-52(69)84)64(97)81-57/h2-9,11-16,18-21,28,35,43-51,57,72,83H,10,17,22-27,29-34H2,1H3,(H2,69,84)(H2,70,91)(H,71,92)(H,73,85)(H,74,86)(H,75,94)(H,76,95)(H,77,96)(H,78,93)(H,79,99)(H,80,98)(H,81,97)(H,87,88)(H,89,90)(H,101,102)/t35-,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/a 4.20E+5n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Grb10-SH2 domain (471 to 594 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 m...

J Med Chem 58: 7707-18 (2015)


BindingDB Entry DOI: 10.7270/Q23X88GG
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))		BDBM50124406
PNG
(CHEMBL3623450)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc3ccccc3[nH]1)NC(=O)CSC[C@H](NC2=O)C(N)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C68H80N14O20S/c1-35(83)57-66(99)79-49(27-37-13-6-3-7-14-37)67(100)82-24-10-17-51(82)65(98)80-50(58(70)91)33-103-34-54(86)74-46(29-41-28-40-15-8-9-16-42(40)72-41)62(95)76-45(25-36-11-4-2-5-12-36)61(94)75-43(22-23-55(87)88)59(92)71-32-53(85)73-44(26-38-18-20-39(21-19-38)68(101)102)60(93)78-48(31-56(89)90)63(96)77-47(30-52(69)84)64(97)81-57/h2-9,11-16,18-21,28,35,43-51,57,72,83H,10,17,22-27,29-34H2,1H3,(H2,69,84)(H2,70,91)(H,71,92)(H,73,85)(H,74,86)(H,75,94)(H,76,95)(H,77,96)(H,78,93)(H,79,99)(H,80,98)(H,81,97)(H,87,88)(H,89,90)(H,101,102)/t35-,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars
PubMed
n/an/an/a 5.60E+5n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Grb2-SH2 domain (58 to 160 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM ...

J Med Chem 58: 7707-18 (2015)


BindingDB Entry DOI: 10.7270/Q23X88GG
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 7


(Homo sapiens (Human))		BDBM50124406
PNG
(CHEMBL3623450)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc3ccccc3[nH]1)NC(=O)CSC[C@H](NC2=O)C(N)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C68H80N14O20S/c1-35(83)57-66(99)79-49(27-37-13-6-3-7-14-37)67(100)82-24-10-17-51(82)65(98)80-50(58(70)91)33-103-34-54(86)74-46(29-41-28-40-15-8-9-16-42(40)72-41)62(95)76-45(25-36-11-4-2-5-12-36)61(94)75-43(22-23-55(87)88)59(92)71-32-53(85)73-44(26-38-18-20-39(21-19-38)68(101)102)60(93)78-48(31-56(89)90)63(96)77-47(30-52(69)84)64(97)81-57/h2-9,11-16,18-21,28,35,43-51,57,72,83H,10,17,22-27,29-34H2,1H3,(H2,69,84)(H2,70,91)(H,71,92)(H,73,85)(H,74,86)(H,75,94)(H,76,95)(H,77,96)(H,78,93)(H,79,99)(H,80,98)(H,81,97)(H,87,88)(H,89,90)(H,101,102)/t35-,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars
PubMed
n/an/an/a 2.10E+3n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM...

J Med Chem 58: 7707-18 (2015)


BindingDB Entry DOI: 10.7270/Q23X88GG
More data for this
Ligand-Target Pair