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BDBM7765 3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene]sulfonyl}guanidine::3-{[4-({[Amino(imino)methyl]amino}sulfonyl)anilino]-methylene}-2-oxo-2,3-dihydro-1H-indole::CS241::Oxindole-Based Inhibitor 101

SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12

InChI Key: InChIKey=HVRGRSJTLJOTDB-DJKKODMXNA-N

Data: 2 IC50  3 Kd

PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 5 hits for monomerid = 7765   
Target
(Institution)
LigandTarget
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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
MMDB

NCI pathway
KEGG

B.MOAD
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PC cid
PC sid
PDB
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AffyNet 
Article
PubMed
n/an/a 660n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
MMDB

KEGG

DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
MMDB

NCI pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
n/an/an/a 210n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
PDB
UniChem

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AffyNet 
PDB
Article
n/an/an/a 1.77E+3n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
n/an/an/a 287n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)