ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

1381973

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	1200	0.35	ADME/T ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	2500	0.33	ADME/T ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	4700	0.31	ADME/T ≤ 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)	5.30	9.83	-12.02	0	4	0	43	348.715	2	↓ MOL2 SDF SMILES Flexibase

899824

Analogs

33799539
44608728

Draw Identity 99% 90% 80% 70%

Popular Name: Curcumin Curcumin

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Vendors

And 53 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTSI-1-B	CpG DNA Methylase (cluster #1 Of 2), Bacterial	Bacteria	30	0.39	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic	Eukaryotes	800	0.32	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2410	0.29	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	3480	0.28	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	6850	0.27	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	5090	0.27	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	380	0.33	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4970	0.28	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9460	0.26	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	9940	0.26	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	9300	0.26	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4050	0.28	Binding ≤ 10μM
DHB3-1-E	Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KPCE-5-E	Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic	Eukaryotes	8810	0.26	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
LOX5-4-E	Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic	Eukaryotes	8000	0.26	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8500	0.26	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	6000	0.27	Binding ≤ 10μM
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	8800	0.26	Binding ≤ 10μM
Q8HY88-1-E	Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	930	0.31	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4300	0.28	ADME/T ≤ 10μM
Z103192-1-O	Trypanosoma Evansi (cluster #1 Of 2), Other	Other	2000	0.30	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4800	0.28	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	4210	0.28	Functional ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50518-1-O	Human Herpesvirus 4 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50600-2-O	Vaccinia Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	37	0.39	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50658-4-O	Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other	Other	37	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	6810	0.27	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5580	0.27	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	9700	0.26	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7700	0.27	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	8300	0.26	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	1210	0.31	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	5000	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	8500	0.26	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	6500	0.27	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	7600	0.27	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	9000	0.26	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	8700	0.26	ADME/T ≤ 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)	2.30	7.14	-22.28	2	6	0	93	368.385	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.47	-58.07	2	6	-1	99	367.377	7	↓ MOL2 SDF SMILES Flexibase

3812923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amsacrine Amsacrine

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	210	0.33	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	9940	0.25	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.31	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	6400	0.26	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.26	ADME/T ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	5890	0.26	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	600	0.31	Functional ≤ 10μM
Z50460-4-O	Leishmania Major (cluster #4 Of 4), Other	Other	1500	0.29	Functional ≤ 10μM
Z80064-8-O	CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other	Other	139	0.34	Functional ≤ 10μM
Z80084-1-O	CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	520	0.31	Functional ≤ 10μM
Z80085-1-O	CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	1910	0.29	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.45	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	4	0.42	Functional ≤ 10μM
Z80117-2-O	DC3F/AD-II (cluster #2 Of 2), Other	Other	47	0.37	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	120	0.35	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	6	0.41	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	559	0.31	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	23	0.38	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.37	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	75	0.36	Functional ≤ 10μM
Z80227-2-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1165	0.30	Functional ≤ 10μM
Z80244-7-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other	Other	490	0.32	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	150	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	890	0.30	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	60	0.36	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	240	0.33	Functional ≤ 10μM
Z80608-4-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other	Other	180	0.34	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	4310	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3520	0.27	Functional ≤ 10μM
Z80712-7-O	T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other	Other	220	0.33	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	1485	0.29	Functional ≤ 10μM
Z80846-2-O	F460pv8/eto Cell Line (cluster #2 Of 2), Other	Other	40	0.37	Functional ≤ 10μM
Z80889-2-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	210	0.33	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	700	0.31	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	60	0.36	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	100	0.35	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	80	0.35	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	12	0.40	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	901	0.30	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	9500	0.25	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	140	0.34	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1010	0.30	Functional ≤ 10μM
Z81284-2-O	NCI-H647 (cluster #2 Of 2), Other	Other	70	0.36	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)	4.91	6.33	-44.52	2	6	0	84	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.83	-16.62	2	6	0	80	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.94	-47.33	1	6	-1	82	392.46	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80612
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80612' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z80612&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "Z80612"        

    });
</script>

ZINC 12

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Vitas-M BB

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Aldrich CPR

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NCI Plated 2007

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Structural Results Found: (before additional filtering)

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