BDBM50253820 (1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,51S,56R)-56-(2-aminoacetamido)-21,24-bis(carbamoylmethyl)-12-(carboxymethyl)-51-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-30-methyl-27,48-bis(2-methylpropyl)-8,11,14,20,23,26,29,32,35,41,47,50,53,55-tetradecaoxo-3,4,58,59-tetrathia-7,10,13,19,22,25,28,31,34,40,46,49,52,54-tetradecaazapentacyclo[31.20.7.0^{15,19}.0^{36,40}.0^{42,46}]hexacontane-6-carboxylic acid::CHEMBL510519

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2

InChI Key: InChIKey=KUSOVIFHNPOWCX-FTYNLOLUSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50253820   

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
Acetylcholine Binding protein (Lymnaea stagnalis)	BDBM50253820 ((1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,...) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r| Show InChI InChI=1S/C68H100N18O23S4/c1-31(2)19-36-55(95)76-38(22-50(70)89)57(97)79-41(23-51(71)90)66(106)84-16-6-9-47(84)63(103)77-39(24-53(92)93)58(98)75-37(21-34-12-14-35(88)15-13-34)56(96)83-46(68(108)109)30-113-112-29-45-62(102)80-42(26-87)59(99)78-40(20-32(3)4)65(105)86-18-8-11-49(86)67(107)85-17-7-10-48(85)64(104)82-44(60(100)72-33(5)54(94)74-36)28-111-110-27-43(61(101)81-45)73-52(91)25-69/h12-15,31-33,36-49,87-88H,6-11,16-30,69H2,1-5H3,(H2,70,89)(H2,71,90)(H,72,100)(H,73,91)(H,74,94)(H,75,98)(H,76,95)(H,77,103)(H,78,99)(H,79,97)(H,80,102)(H,81,101)(H,82,104)(H,83,96)(H,92,93)(H,108,109)/t33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP				J Med Chem 51: 5575-84 (2008) Article DOI: 10.1021/jm800278k BindingDB Entry DOI: 10.7270/Q2MG7PBF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50253820 ((1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,...) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r| Show InChI InChI=1S/C68H100N18O23S4/c1-31(2)19-36-55(95)76-38(22-50(70)89)57(97)79-41(23-51(71)90)66(106)84-16-6-9-47(84)63(103)77-39(24-53(92)93)58(98)75-37(21-34-12-14-35(88)15-13-34)56(96)83-46(68(108)109)30-113-112-29-45-62(102)80-42(26-87)59(99)78-40(20-32(3)4)65(105)86-18-8-11-49(86)67(107)85-17-7-10-48(85)64(104)82-44(60(100)72-33(5)54(94)74-36)28-111-110-27-43(61(101)81-45)73-52(91)25-69/h12-15,31-33,36-49,87-88H,6-11,16-30,69H2,1-5H3,(H2,70,89)(H2,71,90)(H,72,100)(H,73,91)(H,74,94)(H,75,98)(H,76,95)(H,77,103)(H,78,99)(H,79,97)(H,80,102)(H,81,101)(H,82,104)(H,83,96)(H,92,93)(H,108,109)/t33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by tw...				J Med Chem 51: 5575-84 (2008) Article DOI: 10.1021/jm800278k BindingDB Entry DOI: 10.7270/Q2MG7PBF
					More data for this Ligand-Target Pair