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BDBM1518 2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one::CHEMBL37343::Dipyridodiazepinone deriv. 3

SMILES: CCN1c2ncccc2N(C)C(=O)c2cccnc12

InChI Key: InChIKey=SVFKQHLOBRUZGV-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 13 PDB IDs contain 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 7 hits for monomerid = 1518   
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 90n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2960-71 (1998)


Article DOI: 10.1021/jm9707028
BindingDB Entry DOI: 10.7270/Q28W3BH2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 130n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.20E+3n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
n/an/a 130n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 38: 1406-10 (1995)


BindingDB Entry DOI: 10.7270/Q2MG7NJQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

Article
n/an/a 125n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Reverse transcriptase(RT) was determined


Bioorg Med Chem Lett 5: 163-166 (1995)


Article DOI: 10.1016/0960-894X(94)00478-X
BindingDB Entry DOI: 10.7270/Q22R3RM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
n/an/a 125n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade


J Med Chem 44: 145-54 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FRX
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 125n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 34: 2231-41 (1991)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2TT4P4X
More data for this
Ligand-Target Pair