ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14974435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: geldanamycin geldanamycin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Vendors

Activity (Go SEA)

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

Vendors

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:

target.name = Z80262-1-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 'Z80262-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80262-1-O&target.type=F10&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', {
        "target.name": "Z80262-1-O",        
        "target.type": "F10"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Vendors

Sigma Aldrich (Building Blocks)

Tocris

Activity (Go SEA)

Physical Representations

Analogs

Vendors

Molport

Selleck Chemicals

Activity (Go SEA)

Physical Representations

Analogs

Vendors

Vitas-M

Molport

Active BioPharma

AK Scientific

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results