ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	52	0.24	Binding ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2	0.29	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	650	0.21	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	10	0.27	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1	0.30	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	0	0.00	Functional ≤ 10μM
Z80192-1-O	KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	3	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	1	0.30	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4	0.28	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.28	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	5	0.28	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	46	0.24	Functional ≤ 10μM
Z80356-1-O	OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.28	Functional ≤ 10μM
Z80357-1-O	OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	2	0.29	Functional ≤ 10μM
Z80438-1-O	RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	9	0.27	Functional ≤ 10μM
Z80457-1-O	SCC-25 (cluster #1 Of 1), Other	Other	1	0.30	Functional ≤ 10μM
Z80459-1-O	SCC-7 (cluster #1 Of 1), Other	Other	1	0.30	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	1	0.30	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	5	0.28	Functional ≤ 10μM
Z80488-2-O	SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other	Other	6	0.27	Functional ≤ 10μM
Z80551-1-O	TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	10	0.27	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	5	0.28	Functional ≤ 10μM
Z80568-1-O	UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other	Other	25	0.25	Functional ≤ 10μM
Z80570-3-O	UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other	Other	2	0.29	Functional ≤ 10μM
Z80575-1-O	UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other	Other	6	0.27	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1	0.30	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.28	Functional ≤ 10μM
Z80834-1-O	EKVX (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.25	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	440	0.21	Functional ≤ 10μM
Z80920-1-O	HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1	0.30	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	0	0.00	Functional ≤ 10μM
Z80972-1-O	HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	8	0.27	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	1	0.30	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	3	0.28	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	5	0.28	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	0	0.00	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	3	0.28	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	2	0.29	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	4	0.28	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	7	0.27	Functional ≤ 10μM
Z81322-1-O	SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	4	0.28	Functional ≤ 10μM
Z81325-1-O	SR (Leukemia Cells) (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	2	0.29	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.11	-10.62	-142.86	7	15	-2	254	571.554	12	↓ MOL2 SDF SMILES Flexibase

3992364

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	2600	0.29	Functional ≤ 10μM
Z80156-8-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #8 Of 12), Other	Other	200	0.35	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	800	0.32	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	800	0.32	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1100	0.31	Functional ≤ 10μM
Z80551-1-O	TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	500	0.33	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1500	0.30	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	600	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	7.91	-20.82	0	14	0	175	384.305	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80551-1-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80551-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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ZINC 12

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