BioLiP

PDB

BioLiP

PDB CCD ID:

Q8U

Number of entries in BioLiP:

Chemical formula:

C30 H34 N8

InChI:

InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

InChIKey:

KXMZDGSRSGHMMK-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CC[C@H](CC6)N7CCCC7)N
OpenEye OEToolkits 3.1.0.0	c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)N7CCCC7)N
CACTVS 3.385	Nc1nc(Nc2ccc3CC[CH](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
CACTVS 3.385	Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5

Name:

1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;
Bemcentinib

ChEMBL:

CHEMBL3809489

DrugBank:

DB12411

ZINC:

ZINC000051951669

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).