BioLiP

PDB

BioLiP

PDB CCD ID:

C70

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N5 O S

InChI:

InChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1

InChIKey:

OIVCIDIQAWPEAZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
ACDLabs 12.01	Clc4ccc(c2sc1c(nnc(c1c2)NC3CCCNC3)C(=O)N)cc4
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2cc3c(s2)c(nnc3NC4CCCNC4)C(=O)N)Cl
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl
CACTVS 3.370	NC(=O)c1nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4

Name:

2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide

ChEMBL:

CHEMBL1231624

ZINC:

ZINC000058649788

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).