BDBM50236794 CHEMBL4081828

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NCCN

InChI Key: InChIKey=WEUXHMZSSMXXPN-RUZZFIIFSA-N

Data: 3 KI  1 EC50

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 4 hits for monomerid = 50236794   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Transmembrane domain-containing protein TMIGD3 (Homo sapiens (Human))	BDBM50236794 (CHEMBL4081828) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NCCN |r| Show InChI InChI=1S/C21H22ClN7O3S/c1-24-18-14-19(28-13(27-18)5-3-10-2-4-12(22)33-10)29(9-26-14)15-11-8-21(11,17(31)16(15)30)20(32)25-7-6-23/h2,4,9,11,15-17,30-31H,6-8,23H2,1H3,(H,25,32)(H,24,27,28)/t11-,15-,16+,17+,21+/m1/s1	UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236794 (CHEMBL4081828) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NCCN |r| Show InChI InChI=1S/C21H22ClN7O3S/c1-24-18-14-19(28-13(27-18)5-3-10-2-4-12(22)33-10)29(9-26-14)15-11-8-21(11,17(31)16(15)30)20(32)25-7-6-23/h2,4,9,11,15-17,30-31H,6-8,23H2,1H3,(H,25,32)(H,24,27,28)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236794 (CHEMBL4081828) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NCCN |r| Show InChI InChI=1S/C21H22ClN7O3S/c1-24-18-14-19(28-13(27-18)5-3-10-2-4-12(22)33-10)29(9-26-14)15-11-8-21(11,17(31)16(15)30)20(32)25-7-6-23/h2,4,9,11,15-17,30-31H,6-8,23H2,1H3,(H,25,32)(H,24,27,28)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50236794 (CHEMBL4081828) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)NCCN |r| Show InChI InChI=1S/C21H22ClN7O3S/c1-24-18-14-19(28-13(27-18)5-3-10-2-4-12(22)33-10)29(9-26-14)15-11-8-21(11,17(31)16(15)30)20(32)25-7-6-23/h2,4,9,11,15-17,30-31H,6-8,23H2,1H3,(H,25,32)(H,24,27,28)/t11-,15-,16+,17+,21+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair