BioLiP Library

PDB

BioLiP

PDB CCD ID:

8KH

Number of entries in BioLiP:

Chemical formula:

C52 H60 F3 N9 O7 S

InChI:

InChI=1S/C52H60F3N9O7S/c1-31-45(72-30-59-31)34-11-9-32(10-12-34)27-58-49(70)42-25-37(65)29-64(42)50(71)46(51(2,3)4)61-43(66)8-6-7-19-56-47(68)35-15-13-33(14-16-35)36-17-18-41(63-22-20-62(5)21-23-63)40(24-36)60-48(69)38-28-57-44(67)26-39(38)52(53,54)55/h9-18,24,26,28,30,37,42,46,65H,6-8,19-23,25,27,29H2,1-5H3,(H,56,68)(H,57,67)(H,58,70)(H,60,69)(H,61,66)/t37-,42+,46-/m1/s1

InChIKey:

OFNZESNEBSQKSE-BQGOKDIQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)C6=CNC(=O)C=C6C(F)(F)F)N7CCN(CC7)C)O
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)C6=CNC(=O)C=C6C(F)(F)F)N7CCN(CC7)C)O
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4ccc(cc4)C(=O)NCCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4ccc(cc4)C(=O)NCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C

Name:

N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;
Homer (chemical degrader probe)

ChEMBL:

CHEMBL5092273