Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

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PubChem ID

CID: 5284373

SID: 12013381

Canonical SMILES	CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show/Hide
Compound Formula	C62H111N11O12

Compound Structure

Protein Name

Protein Info

ATP-dependent translocase ABCB1

Protein Classification

Transporter

Primary active transporter

ATP-binding cassette

ABCB subfamily

Uniprot ID

P08183

Gene Name

ABCB1

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000072	A2780 Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 1412.54 nM	TI LI LO TS
2	IC50 = 4920 nM	TI LI LO TS
CL000135	A2780ADR Cell Line Info	Homo sapiens (Human)	11
1	IC50 = 676 nM	TI LI LO TS
2	IC50 = 919 nM	TI LI LO TS
3	IC50 = 920 nM	TI LI LO TS
4	IC50 = 990 nM	TI LI LO TS
5	IC50 = 1090 nM	TI LI LO TS
6	IC50 = 1170 nM	TI LI LO TS
7	IC50 = 1200 nM	TI LI LO TS
8	IC50 = 1210 nM	TI LI LO TS
9	IC50 = 1400 nM	TI LI LO TS
10	IC50 = 1410 nM	TI LI LO TS
11	IC50 = 1412.54 nM	TI LI LO TS
CL000034	Caco-2 Cell Line Info	Homo sapiens (Human)	3
1	EC50 = 80000 nM	TI LI LO TS
2	IC50 = 1300 nM	TI LI LO TS
3	Ki = 350 nM	TI LI LO TS
CL000108	CCRF-CEM Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 3400 nM	TI LI LO TS
CL000345	CEM/VLB100 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 3410 nM	TI LI LO TS
CL000009	LLC-PK1 Cell Line Info	Sus scrofa (Pig)	3
1	IC50 = 800 nM	TI LI LO TS
2	Ki = 1300 nM	TI LI LO TS
3	Ki = 4660 nM	TI LI LO TS
CL000350	MDA435/LCC6MDR1 Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 32 nM	TI LI LO TS
2	EC50 = 43 nM	TI LI LO TS
CL000031	MDCK Cell Line Info	Canis lupus familiaris (Dog)	1
1	Ki = 2180 nM	TI LI LO TS
CL000036	MDCK-II Cell Line Info	Canis lupus familiaris (Dog)	1
1	IC50 = 9340 nM	TI LI LO TS
CL000349	NCI-ADR-RES Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 59100 nM	TI LI LO TS
CL000167	NIH-3T3-G185 Cell Line Info	Mus musculus (Mouse)	6
1	IC50 = 1400 nM	TI LI LO TS
2	IC50 = 1700 nM	TI LI LO TS
3	IC50 = 1800 nM	TI LI LO TS
4	IC50 = 2100 nM	TI LI LO TS
5	IC50 = 2400 nM	TI LI LO TS
6	IC50 = 4300 nM	TI LI LO TS

Biochemical Assays

1	IC50 = 141.3 nM
2	IC50 = 1412.54 nM

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han