ZINC 12

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  ZINC ID or SMILES

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• Clustered Targets

Sigma Aldrich (Building Blocks)

Binding 10μM Binding 1μM Functional 10μM ADME/T 10μM

ADME/T 10μM Targets with Highest Number of Available Compounds (86 in total)

Name (Uniprot)	Swissprot	ChEMBL	Description	Size	Browse	Download (Annotations)
CP3A4_HUMAN	P08684	CHEMBL340	Cytochrome P450 3A4	53	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP1A2_HUMAN	P05177	CHEMBL3356	Cytochrome P450 1A2	33	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2D6_HUMAN	P10635	CHEMBL289	Cytochrome P450 2D6	32	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2C9_HUMAN	P11712	CHEMBL3397	Cytochrome P450 2C9	23	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP1A1_HUMAN	P04798	CHEMBL2231	Cytochrome P450 1A1	20	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2A6_HUMAN	P11509	CHEMBL5282	Cytochrome P450 2A6	20	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2A5_MOUSE	P20852	CHEMBL4085	Cytochrome P450 2A5	19	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP1B1_HUMAN	Q16678	CHEMBL4878	Cytochrome P450 1B1	16	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ADO_HUMAN	Q06278	CHEMBL3257	Aldehyde oxidase	11	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2B6_HUMAN	P20813	CHEMBL4729	Cytochrome P450 2B6	10	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2CJ_HUMAN	P33261	CHEMBL3622	Cytochrome P450 2C19	9	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80936	Z80936	CHEMBL614818	HEK293 (Embryonic kidney fibroblasts)	9	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81135	Z81135	CHEMBL614793	L6 (Skeletal muscle myoblast cells)	9	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80583	Z80583	CHEMBL391	Vero (Kidney cells)	8	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ADO_RAT	Q9Z0U5	CHEMBL1641355	Aldehyde oxidase	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2DQ_RAT	P10634	CHEMBL2483	Cytochrome P450 2D2	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
S15A2_HUMAN	Q16348	CHEMBL1743125	Solute carrier family 15 member 2	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80193	Z80193	CHEMBL386	L1210 (Lymphocytic leukemia cells)	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80291	Z80291	CHEMBL614181	MRC5 (Embryonic lung fibroblast cells)	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80897	Z80897	CHEMBL614806	H9 (T-lymphoid cells)	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81057	Z81057	CHEMBL613979	HUVEC (Umbilical vein endothelial cells)	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81115	Z81115	CHEMBL398	KB (Squamous cell carcinoma)	7	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80874	Z80874	CHEMBL393	CEM (T-cell leukemia)	6	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z100081	Z100081	CHEMBL613107	PBMC (Peripheral blood mononuclear cells)	5	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80156	Z80156	CHEMBL383	HL-60 (Promyeloblast leukemia cells)	5	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ADO_RABIT	P80456	CHEMBL1641356	Aldehyde oxidase	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z50597	Z50597	CHEMBL376	Rattus norvegicus	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80253	Z80253	CHEMBL614342	MEF (Embryonic fibroblast cells)	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80390	Z80390	CHEMBL390	PC-3 (Prostate carcinoma cells)	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80548	Z80548	CHEMBL614245	THP-1 (Acute monocytic leukemia cells)	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80928	Z80928	CHEMBL394	HCT-116 (Colon carcinoma cells)	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81247	Z81247	CHEMBL399	HeLa (Cervical adenocarcinoma cells)	4	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ADO_MACFA	Q5FB27	CHEMBL1641357	Aldehyde oxidase	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ADO_MOUSE	O54754	CHEMBL1641354	Aldehyde oxidase	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2E1_HUMAN	P05181	CHEMBL5281	Cytochrome P450 2E1	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP3A5_HUMAN	P20815	CHEMBL3019	Cytochrome P450 3A5	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80005	Z80005	CHEMBL614077	3T3 (Fibroblast cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80178	Z80178	CHEMBL614040	J774.A1 (Macrophage cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80186	Z80186	CHEMBL385	K562 (Erythroleukemia cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80418	Z80418	CHEMBL612557	RAW264.7 (Monocytic-macrophage leukemia cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80704	Z80704	CHEMBL614358	BJ (Foreskin fibroblast cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80901	Z80901	CHEMBL614392	HaCaT (Keratinocytes)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81020	Z81020	CHEMBL395	HepG2 (Hepatoblastoma cells)	3	Annotations Catalogs	SMILES SDF Mol2 Flexibase
ALBU_HUMAN	P02768	CHEMBL3253	Serum albumin	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z50418	Z50418	CHEMBL612849	Trypanosoma brucei	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80088	Z80088	CHEMBL613853	CHO (Ovarian cells)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80335	Z80335	CHEMBL614200	NHDF	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80608	Z80608	CHEMBL614393	ZR-75-1 (Breast carcinoma cells)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80682	Z80682	CHEMBL392	A549 (Lung carcinoma cells)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81137	Z81137	CHEMBL612267	L929 (Fibroblast cells)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81170	Z81170	CHEMBL612518	LNCaP (Prostate carcinoma)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81244	Z81244	CHEMBL614123	J774 (Macrophage cells)	2	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP24A_HUMAN	Q07973	CHEMBL4521	Cytochrome P450 24A1	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2A2_RAT	P15149	CHEMBL3705	Cytochrome P450 2A2	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2B1_RAT	P00176	CHEMBL3335	Cytochrome P450 2B1	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2C8_HUMAN	P10632	CHEMBL3721	Cytochrome P450 2C8	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
CP2DI_RAT	Q64680	CHEMBL4982	Cytochrome P450 2D18	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z100495	Z100495	CHEMBL613880	BMEC (Brain microvessel endothelial cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z102164	Z102164	CHEMBL613373	Liver microsomes	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z103203	Z103203	CHEMBL1075388	A375	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z50459	Z50459	CHEMBL367	Leishmania donovani	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z50531	Z50531	CHEMBL613135	Caenorhabditis elegans	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80002	Z80002	CHEMBL614075	1A9 (Ovarian adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80013	Z80013	CHEMBL614513	A10	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80035	Z80035	CHEMBL381	B16 (Melanoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80052	Z80052	CHEMBL614533	C8166 (Leukemic T-cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80054	Z80054	CHEMBL614058	Caco-2 (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80064	Z80064	CHEMBL382	CCRF-CEM (T-cell leukemia)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80092	Z80092	CHEMBL614031	CHO-K1 (Ovarian cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80166	Z80166	CHEMBL384	HT-29 (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80192	Z80192	CHEMBL614709	KM12 (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80211	Z80211	CHEMBL614721	LoVo (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80224	Z80224	CHEMBL387	MCF7 (Breast carcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80249	Z80249	CHEMBL614068	MDCK (Kidney cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80332	Z80332	CHEMBL614198	NFF (Fibroblast cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80362	Z80362	CHEMBL389	P388 (Lymphoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80409	Z80409	CHEMBL614385	R2	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80491	Z80491	CHEMBL614163	SK-N-MC (Neuroepithelioma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80954	Z80954	CHEMBL614071	HFF (Foreskin fibroblasts)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z80957	Z80957	CHEMBL614734	HMEC (Microvascular endothelial cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81024	Z81024	CHEMBL396	NCI-H460 (Non-small cell lung carcinoma)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81034	Z81034	CHEMBL614004	A2780 (Ovarian carcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81072	Z81072	CHEMBL397	Jurkat (Acute leukemic T-cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81325	Z81325	CHEMBL614300	SR (Leukemia cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81331	Z81331	CHEMBL612262	SW-620 (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase
Z81335	Z81335	CHEMBL612263	HCT-15 (Colon adenocarcinoma cells)	1	Annotations Catalogs	SMILES SDF Mol2 Flexibase