S(+)-niguldipine


SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
InChIKey SVJMLYUFVDMUHP-XIFFEERXSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 10
Molecular weight (Da) 609.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Ligand site mutations α1A α1B

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1A ADA1A Human Adrenoceptors A pKi 9.1 9.5 9.9 Guide to Pharmacology
α1B ADA1B Human Adrenoceptors A pKi 6.3 7.0 7.7 Guide to Pharmacology
α1D ADA1D Human Adrenoceptors A pKi 5.9 6.65 7.4 Guide to Pharmacology
α1A ADA1A Rat Adrenoceptors A pKi 9.3 9.3 9.3 Guide to Pharmacology
α1A ADA1A Bovine Adrenoceptors A pKi 9.42 9.42 9.42 ChEMBL
α1D ADA1D Rat Adrenoceptors A pKi 7.08 7.08 7.08 ChEMBL
D5 DRD5 Human Dopamine A pKi 5.91 5.91 5.91 ChEMBL
α1B ADA1B Rat Adrenoceptors A pKi 6.42 6.42 6.42 ChEMBL
5-HT1B 5HT1B Human 5-Hydroxytryptamine A pKi 6.44 6.44 6.44 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 6.43 7.09 7.6 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKi 8.2 8.2 8.2 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 6.72 6.86 7.0 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.31 6.34 6.38 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.43 6.47 6.49 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 6.14 6.14 6.14 ChEMBL
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 6.5 6.5 6.5 ChEMBL
D2 DRD2 Rat Dopamine A pKi 6.53 6.53 6.53 ChEMBL
H1 HRH1 Human Histamine A pKi 7.05 7.05 7.05 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 8.17 9.26 9.8 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 5.64 6.04 6.28 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 5.67 5.67 5.67 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 6.06 6.06 6.06 ChEMBL
D1 DRD1 Human Dopamine A pKi 6.43 6.43 6.43 ChEMBL
H3 HRH3 Human Histamine A pKi 5.67 5.67 5.67 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.73 5.73 5.73 ChEMBL
δ OPRD Human Opioid A pKi 6.4 6.4 6.4 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.27 6.27 6.27 ChEMBL
A3 AA3R Human Adenosine A pKi 5.55 5.55 5.55 ChEMBL
D3 DRD3 Human Dopamine A pKi 6.37 6.37 6.37 ChEMBL
κ OPRK Human Opioid A pKi 6.46 6.46 6.46 ChEMBL
μ OPRM Human Opioid A pKi 6.89 6.89 6.89 ChEMBL
D2 DRD2 Human Dopamine A pKi 6.55 6.55 6.55 ChEMBL
5-HT5A 5HT5A Human 5-Hydroxytryptamine A pKi 6.37 6.37 6.37 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GPR183 GP183 Human Orphan A pIC50 5.49 5.49 5.49 ChEMBL
GPR35 GPR35 Human Orphan A pIC50 5.43 5.43 5.43 ChEMBL
FPR1 FPR1 Human Formylpeptide A pIC50 5.42 5.42 5.42 ChEMBL
GPR119 GP119 Human GPR18, GPR55 and GPR119 A pIC50 5.46 5.46 5.46 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pIC50 5.55 5.55 5.55 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 5.36 5.36 5.36 ChEMBL
apelin APJ Human Apelin A pIC50 5.4 5.4 5.4 ChEMBL
FPR3 FPR3 Human Formylpeptide A pIC50 5.46 5.46 5.46 ChEMBL