BDBM50541628 CHEMBL4635462

SMILES: [H][C@]1(NC(=O)[C@H](Cc2cn(CCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(N)=O)nn2)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC

InChI Key: InChIKey=HZSHCQWUWVTPNB-BMEMPSSTSA-O

Data: 1 Kd

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 1 hit for monomerid = 50541628   

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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50541628 (CHEMBL4635462) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cn(CCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(N)=O)nn2)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC |r,wU:5.78,14.72,1.0,wD:57.61,43.45,32.34,18.18,112.123,(48.09,-44.02,;47.34,-42.7,;46.59,-41.35,;45.05,-41.32,;44.26,-42.63,;44.31,-39.97,;45.14,-38.66,;44.69,-37.18,;45.76,-36.07,;45.03,-34.71,;45.7,-33.32,;47.23,-33.2,;47.9,-31.82,;49.44,-31.7,;50.11,-30.31,;52.32,-31.26,;53.74,-30.66,;53.93,-29.13,;54.97,-31.59,;56.39,-30.99,;56.58,-29.46,;55.44,-28.41,;56.09,-27.01,;57.62,-27.2,;58.77,-26.2,;60.22,-26.7,;60.51,-28.21,;59.35,-29.21,;57.91,-28.71,;54.78,-33.12,;56.01,-34.04,;57.43,-33.44,;55.82,-35.57,;57.05,-36.5,;58.47,-35.9,;58.66,-34.37,;60.08,-33.77,;60.26,-32.24,;61.68,-31.64,;59.04,-31.31,;54.41,-36.17,;53.61,-37.49,;52.07,-37.46,;54.35,-38.84,;55.81,-38.36,;56.96,-39.39,;56.81,-40.92,;58.21,-41.54,;59.24,-40.4,;60.77,-40.4,;61.53,-39.07,;60.76,-37.74,;59.23,-37.74,;58.47,-39.07,;53.55,-40.16,;52.01,-40.13,;51.27,-38.78,;51.21,-41.44,;51.96,-42.79,;53.5,-42.83,;54.37,-44.08,;55.85,-43.64,;55.88,-42.1,;54.42,-41.59,;49.67,-41.41,;48.88,-42.73,;49.62,-44.08,;49.56,-28.87,;48.04,-28.62,;50.54,-27.68,;43.52,-34.98,;43.31,-36.51,;42.77,-39.94,;42.03,-38.59,;42.83,-37.27,;40.49,-38.56,;39.75,-37.21,;38.21,-37.18,;37.46,-35.83,;38.26,-34.51,;35.93,-35.79,;34.57,-36.53,;35.18,-34.45,;35.98,-33.13,;35.24,-31.78,;33.7,-31.75,;32.9,-33.08,;33.65,-34.42,;32.86,-35.73,;31.32,-35.71,;30.58,-34.37,;29.05,-34.34,;28.26,-35.66,;29.01,-36.99,;30.53,-37.02,;31.27,-38.37,;32.81,-38.39,;33.54,-39.73,;35.07,-39.78,;35.88,-38.46,;35.15,-37.11,;33.61,-37.07,;35.81,-41.13,;37.35,-41.17,;38.08,-42.53,;35,-42.44,;35.73,-43.8,;26.72,-35.63,;25.93,-36.96,;24.39,-36.93,;25.97,-34.29,;24.43,-34.27,;46.54,-44.02,;45,-43.89,;47.11,-45.45,;46.3,-46.75,)| Show InChI InChI=1S/C84H105N21O10/c1-8-50(6)75-82(113)98-70(41-53-47-88-49-92-53)80(111)97-68(40-52-46-91-64-28-18-16-24-58(52)64)79(110)95-66(30-21-36-89-84(86)87)77(108)96-67(39-51-45-90-63-27-17-15-23-57(51)63)78(109)94-65(76(85)107)29-19-20-38-105-48-54(100-101-105)42-69(81(112)99-75)93-73(106)31-22-37-102(7)83(114)60-26-14-13-25-59(60)74-61-34-32-55(103(9-2)10-3)43-71(61)115-72-44-56(33-35-62(72)74)104(11-4)12-5/h13-18,23-28,32-35,43-50,65-70,75,90-91H,8-12,19-22,29-31,36-42H2,1-7H3,(H13-,85,86,87,88,89,92,93,94,95,96,97,98,99,106,107,108,109,110,111,112,113)/p+1/t50-,65-,66-,67-,68-,69-,70-,75-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass...				J Med Chem 63: 6979-6990 (2020)
					More data for this Ligand-Target Pair