MMP-7 Docking Lab

Matrilysin (PDB 1MMQ) · AutoDock Vina + Meeko/RDKit · Zn₂⁺ chelation geometry

Ligands docked

50

Best affinity

-9.25kcal/mol

Zn₂⁺ contacts

32of 50

Bidentate-like

8of 50

Run the pipeline ▶ Open in Colab

Showing precomputed results.

#	Ligand	Affinity (kcal/mol)	O–Zn (Å)	O≤cutoff	Zn contact	Chelation
1	CHEMBL41497	-9.25	2.30	2	yes	bidentate
2	CHEMBL5572317	-9.05	2.65	0	no	—
3	CHEMBL5567332	-8.79	2.23	1	yes	—
4	CHEMBL5573957	-8.70	2.73	0	no	—
5	CHEMBL5575734	-8.66	2.38	1	yes	—
6	CHEMBL5590289	-8.64	2.60	1	yes	—
7	CHEMBL5569043	-8.55	2.66	0	no	—
8	CHEMBL5574207	-8.50	2.60	1	yes	—
9	CHEMBL5570760	-8.47	2.59	1	yes	—
10	CHEMBL5590711	-8.41	2.62	0	no	—
11	CHEMBL432397	-8.35	2.45	1	yes	—
12	CHEMBL288896	-8.25	2.21	1	yes	—
13	CHEMBL296874	-8.22	2.26	1	yes	—
14	CHEMBL5575564	-8.21	2.48	1	yes	—
15	CHEMBL5575333	-8.21	3.10	0	no	—
16	CHEMBL40237	-8.21	2.27	1	yes	—
17	CHEMBL5584155	-8.18	2.68	0	no	—
18	CHEMBL5432095	-8.13	2.57	1	yes	—
19	CHEMBL321180	-8.11	2.40	1	yes	—
20	CHEMBL5416269	-8.11	2.58	1	yes	—
21	CHEMBL5573293	-8.10	2.45	1	yes	—
22	CHEMBL111104	-8.01	2.61	0	no	—
23	CHEMBL5590933	-7.95	2.61	0	no	—
24	CHEMBL279786	-7.94	2.30	2	yes	bidentate
25	CHEMBL111798	-7.89	2.26	2	yes	bidentate
26	CHEMBL40351	-7.80	3.97	0	no	—
27	CHEMBL432991	-7.79	3.60	0	no	—
28	CHEMBL5403802	-7.64	2.30	1	yes	—
29	CHEMBL5417105	-7.50	2.55	1	yes	—
30	CHEMBL324664	-7.49	2.29	2	yes	bidentate
31	CHEMBL5570298	-7.45	4.08	0	no	—
32	CHEMBL5426536	-7.44	2.95	0	no	—
33	CHEMBL279785	-7.28	2.40	1	yes	—
34	CHEMBL5572421	-7.21	3.26	0	no	—
35	CHEMBL430524	-7.19	2.43	1	yes	—
36	CHEMBL87786	-7.12	3.91	0	no	—
37	CHEMBL320045	-6.90	2.18	1	yes	—
38	CHEMBL418292	-6.44	2.35	2	yes	bidentate
39	CHEMBL91636	-6.30	2.19	2	yes	bidentate
40	CHEMBL111736	-6.21	2.39	1	yes	—
41	CHEMBL324874	-6.18	2.48	1	yes	—
42	CHEMBL45631	-6.08	2.50	2	yes	bidentate
43	CHEMBL88520	-6.07	2.58	1	yes	—
44	CHEMBL62007	-6.04	2.22	1	yes	—
45	CHEMBL66134	-5.99	2.21	2	yes	bidentate
46	CHEMBL281795	-5.94	6.04	0	no	—
47	CHEMBL325552	-5.93	6.18	0	no	—
48	CHEMBL64013	-5.77	2.57	1	yes	—
49	CHEMBL325940	-5.63	5.95	0	no	—
50	CHEMBL65159	-5.58	6.42	0	no	—

Actives retrieved from ChEMBL target CHEMBL4073 (human matrilysin). Scores are Vina affinities — Vina has no explicit metal term, so treat scores and Zn-chelation as separate evidence. The “Run locally” button needs python docking_server.py running in the mmp7 folder.