ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	7680	0.33	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	1130	0.38	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)	3.32	1.35	-9.98	1	6	0	98	290.282	3	↓ MOL2 SDF SMILES Flexibase

4301938

Analogs

5635513

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Vendors

And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	8780	0.39	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	2500	0.44	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	8000	0.40	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)	3.10	7.54	-7.46	1	3	0	52	251.314	2	↓ MOL2 SDF SMILES Flexibase

6580919

Analogs

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Vendors

Florida Heterocyclic Compounds
- 5065
Rare Chemicals
- BGFEA039

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	400	0.37	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	490	0.37	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	610	0.36	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	750	0.36	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1370	0.34	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	370	0.38	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	420	0.37	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	450	0.37	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	620	0.36	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	750	0.36	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	400	0.37	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	290	0.38	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)	2.57	8.37	-44.96	0	8	-1	123	320.288	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	8.39	-44.36	0	8	-1	123	320.288	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.54	-29.37	1	8	0	124	321.296	5	↓ MOL2 SDF SMILES Flexibase

5378041

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	540	0.49	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	1000	0.47	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1470	0.45	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	1000	0.47	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1480	0.45	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	270	0.51	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	690	0.48	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	850	0.47	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	900	0.47	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	860	0.47	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	660	0.48	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	350	0.50	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)	0.59	4.91	-27.65	1	8	0	124	245.198	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.77	-43.53	0	8	-1	123	244.19	3	↓ MOL2 SDF SMILES Flexibase

15227964

Analogs

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Vendors

Florida Heterocyclic Compounds
- 9836
Rare Chemicals
- BGFEA040

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	1380	0.33	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	4110	0.30	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1490	0.33	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	3690	0.30	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	2500	0.31	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	3240	0.31	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	3480	0.31	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	3360	0.31	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	6260	0.29	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	2530	0.31	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	1650	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)	3.51	10.57	-13.72	1	5	0	69	329.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	10.45	-44.2	0	5	-1	67	328.399	5	↓ MOL2 SDF SMILES Flexibase

13122767

Analogs

4725898

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	480	0.42	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	690	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	650	0.41	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	690	0.41	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	990	0.40	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	410	0.43	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	600	0.41	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	570	0.42	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	750	0.41	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	620	0.41	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	450	0.42	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	650	0.41	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)	2.54	6.79	-21.22	1	7	0	111	280.243	3	↓ MOL2 SDF SMILES Flexibase

4453110

Analogs

33462035

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	2110	0.42	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)	3.32	8.36	-7.68	1	3	0	52	265.341	2	↓ MOL2 SDF SMILES Flexibase

4159165

Analogs

33826966

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	9110	0.31	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	1600	0.35	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)	4.28	2.99	-8.73	1	3	0	52	313.282	3	↓ MOL2 SDF SMILES Flexibase

4113148

Analogs

4475461

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	1970	0.42	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)	3.90	-0.08	-8.07	1	3	0	52	285.759	2	↓ MOL2 SDF SMILES Flexibase

38144728

Analogs

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Vendors

UORSY Make-on-demand
- PB650138368

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	1420	0.39	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)	2.87	8.31	-8.79	1	6	0	98	296.311	3	↓ MOL2 SDF SMILES Flexibase

4815205

Analogs

31910660

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103204-3-O	A427 (cluster #3 Of 4), Other	Other	150	0.45	Functional ≤ 10μM
Z50185-3-O	Staphylococcus Aureus (cluster #3 Of 4), Other	Other	6400	0.35	Functional ≤ 10μM
Z50186-2-O	Staphylococcus Epidermidis (cluster #2 Of 2), Other	Other	3200	0.37	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	190	0.45	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	600	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	260	0.44	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	360	0.43	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	270	0.44	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	480	0.42	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	390	0.43	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	210	0.45	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	330	0.43	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	110	0.46	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	160	0.45	Functional ≤ 10μM
Z81146-1-O	LCLC-103H Cell Line (cluster #1 Of 1), Other	Other	160	0.45	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)	3.18	0.16	-17.06	1	6	0	98	296.311	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z81146
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 'Z81146' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z81146&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
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