ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

14974435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: geldanamycin geldanamycin

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A-1-E	Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic	Eukaryotes	775	0.21	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.22	Binding ≤ 10μM
HSP90-1-E	Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.20	Binding ≤ 10μM
ERBB2-3-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	50	0.26	Functional ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HS90A-1-E	Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HSP82-1-F	Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal	Fungi	4800	0.19	Binding ≤ 10μM
Z50347-1-O	Saccharomyces Cerevisiae (cluster #1 Of 1), Other	Other	4800	0.19	Binding ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	200	0.23	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	25	0.27	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	22	0.27	Functional ≤ 10μM
Z80224-9-O	MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other	Other	9600	0.18	Functional ≤ 10μM
Z80262-1-O	NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other	Other	36	0.26	Functional ≤ 10μM
Z80359-1-O	P19 (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	70	0.25	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	30	0.26	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	3	0.30	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	450	0.22	Functional ≤ 10μM
Z81331-5-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other	Other	6	0.29	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)	1.52	3.25	-48.59	3	11	-1	170	559.636	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.28	0.74	-46.33	3	11	-1	171	559.636	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.88	4.88	-17.23	3	11	0	164	560.644	5	↓ MOL2 SDF SMILES Flexibase

1488208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BLK-1-E	Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	5470	0.32	Binding ≤ 10μM
BMX-1-E	Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic	Eukaryotes	324	0.40	Binding ≤ 10μM
BTK-1-E	Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic	Eukaryotes	5830	0.32	Binding ≤ 10μM
EGFR-3-E	Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.50	Binding ≤ 10μM
ERBB4-1-E	Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.48	Binding ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3140	0.33	Binding ≤ 10μM
Z80262-1-O	NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other	Other	610	0.38	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	15	0.48	Functional ≤ 10μM
Z80852-3-O	A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other	Other	95	0.43	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	4133	0.33	Functional ≤ 10μM
Z81331-2-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	8230	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)	4.24	-1.27	-13.95	2	5	0	66	369.222	4	↓ MOL2 SDF SMILES Flexibase

19632614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gefitinib Gefitinib

Find On: PubMed — Wikipedia — Google

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And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1260	0.27	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.27	Binding ≤ 10μM
BLK-1-E	Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.27	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.27	Binding ≤ 10μM
DAPK3-1-E	Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5700	0.24	Binding ≤ 10μM
DMPK-1-E	Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.23	Binding ≤ 10μM
EGFR-3-E	Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	70	0.32	Binding ≤ 10μM
EPHA1-1-E	Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.24	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	590	0.28	Binding ≤ 10μM
EPHA8-1-E	Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.26	Binding ≤ 10μM
EPHB1-1-E	Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7300	0.23	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3500	0.25	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.25	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.26	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.24	Binding ≤ 10μM
IRAK3-1-E	Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.26	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.29	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.24	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	630	0.28	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	990	0.27	Binding ≤ 10μM
MK04-1-E	Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.25	Binding ≤ 10μM
MK06-1-E	Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.26	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.25	Binding ≤ 10μM
MKNK1-1-E	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	290	0.30	Binding ≤ 10μM
MKNK2-1-E	MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	360	0.29	Binding ≤ 10μM
MYLK2-1-E	Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.26	Binding ≤ 10μM
PHKG1-1-E	Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
PHKG2-1-E	Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6400	0.23	Binding ≤ 10μM
PIM3-1-E	Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5800	0.24	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.26	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.28	Binding ≤ 10μM
SIK2-1-E	Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.26	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	920	0.27	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.24	Binding ≤ 10μM
ST17A-1-E	Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.25	Binding ≤ 10μM
ST17B-1-E	Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.23	Binding ≤ 10μM
STK10-1-E	Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.27	Binding ≤ 10μM
TBA1A-2-E	Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.29	Binding ≤ 10μM
TXK-1-E	Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.24	Binding ≤ 10μM
ULK3-1-E	Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.26	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.32	Functional ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	599	0.28	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9800	0.23	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	9360	0.23	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1000	0.27	Functional ≤ 10μM
Z80262-1-O	NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other	Other	8260	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7400	0.23	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7000	0.23	Functional ≤ 10μM
Z80961-1-O	HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other	Other	10	0.36	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	80	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)	4.19	8.75	-11.24	1	7	0	69	446.91	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.92	-78.3	3	7	2	75	448.926	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80262
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 'Z80262' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z80262&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": "Z80262"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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