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Record - 1 of 8   [TOP]
Compound IDNVIC0095
Compound Structure
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InhibitorRSV604
SMILESC1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
PubChem ID 5279172
Drug Bank IDDB15197
ChemSpider ID4442963
Targetattachment glycoprotein (Niv-G)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of attachment glycoprotein (Niv-G)
Molecular Weight (in g/mol)388.39
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bonds5
LogP3.80
Topological Polar Surface Area (Å)82.59
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 8   [TOP]
Compound IDNVIC0095
Compound Structure
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InhibitorRSV604
SMILESC1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
PubChem ID 5279172
Drug Bank IDDB15197
ChemSpider ID4442963
Targetnucleoprotein
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of nucleoprotein
Molecular Weight (in g/mol)388.39
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bonds5
LogP3.80
Topological Polar Surface Area (Å)82.59
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 8   [TOP]
Compound IDNVIC0135
Compound Structure
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InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of attachment glycoprotein (Niv-G)
Molecular Weight (in g/mol)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 8   [TOP]
Compound IDNVIC0135
Compound Structure
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InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetfusion glycoprotein (NiV-F)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of fusion glycoprotein (Niv-F)
Molecular Weight (in g/mol)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 8   [TOP]
Compound IDNVIC0135
Compound Structure
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InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetnucleoprotein
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of nucleoprotein
Molecular Weight (in g/mol)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 6 of 8   [TOP]
Compound IDNVIC0142
Compound Structure
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InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of attachment glycoprotein (Niv-G)
Molecular Weight (in g/mol)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 7 of 8   [TOP]
Compound IDNVIC0142
Compound Structure
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InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetfusion glycoprotein (NiV-F)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of fusion glycoprotein (Niv-F)
Molecular Weight (in g/mol)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 8 of 8   [TOP]
Compound IDNVIC0142
Compound Structure
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InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetnucleoprotein
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of nucleoprotein
Molecular Weight (in g/mol)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com