BindingDB logo
myBDB logout

BDBM50192336 (2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-isobutyl-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13pentaaza-cyclononadec-15-yl]-ureido}-3-methyl-pentanoic acid::CHEMBL377360

SMILES: CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O

InChI Key: InChIKey=QOCMZEOVWQAOFT-XYISZGLCSA-N

Data: 6 IC50

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 6 hits for monomerid = 50192336   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of PTP1b

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
Protein Tyrosine Phosphatase PTPB


(Mycobacterium tuberculosis)		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.42E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ptpb

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of CDC25a

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
Probable low molecular weight protein-tyrosine-phosphatase


(Mycobacterium tuberculosis)		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ptpA

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of SHP2

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))		BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of VHR

J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair