ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36966108

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	230	0.40	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	230	0.40	Binding ≤ 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)	3.87	7.01	-8.6	3	5	0	81	367.261	3	↓ MOL2 SDF SMILES Flexibase

2086880

Analogs

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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)	5.22	-1.14	-8.04	2	7	0	104	451.957	9	↓ MOL2 SDF SMILES Flexibase

2575802

Analogs

4419579
334376

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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)	3.65	-0.9	-8.81	0	2	0	25	260.749	2	↓ MOL2 SDF SMILES Flexibase

37246102

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	84	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	84	0.32	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	84	0.32	Binding ≤ 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)	3.27	6.62	-43.42	5	8	1	116	485.417	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	5.21	-10.8	4	8	0	111	484.409	10	↓ MOL2 SDF SMILES Flexibase

37246104

Analogs

36487431
36487434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	80	0.37	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	80	0.37	Binding ≤ 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)	3.64	7.05	-13.75	3	7	0	114	422.297	5	↓ MOL2 SDF SMILES Flexibase

37246108

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	5700	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	5700	0.35	Binding ≤ 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)	2.58	5.79	-9.54	3	5	0	81	298.371	3	↓ MOL2 SDF SMILES Flexibase

37246109

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	720	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	720	0.39	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	720	0.39	Binding ≤ 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)	3.26	6.31	-8.5	3	5	0	81	332.816	3	↓ MOL2 SDF SMILES Flexibase

37246111

Analogs

36487431
36487434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.33	Binding ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	56	0.33	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	56	0.33	Binding ≤ 10μM
CP2CJ_HUMAN	P33261	Cytochrome P450 2C19, Human	340	0.29	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)	4.63	10.07	-38.48	4	7	1	95	483.445	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.81	-9.09	3	7	0	93	482.437	9	↓ MOL2 SDF SMILES Flexibase

37246113

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	340	0.39	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	340	0.39	Binding ≤ 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)	3.41	7.29	-9.42	3	5	0	81	326.425	3	↓ MOL2 SDF SMILES Flexibase

37246114

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	300	0.38	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	300	0.38	Binding ≤ 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)	2.71	7	-10.86	3	6	0	105	337.408	3	↓ MOL2 SDF SMILES Flexibase

37246115

Analogs

36487431
36487434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	127	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	127	0.33	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	127	0.33	Binding ≤ 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)	3.88	8.73	-39.94	4	7	1	95	455.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.19	-9.23	3	7	0	93	454.383	7	↓ MOL2 SDF SMILES Flexibase

37246117

Analogs

36487157
36487431
36487434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	80	0.33	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	80	0.33	Binding ≤ 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)	4.15	9.39	-41.9	4	7	1	95	469.418	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.92	-9.14	3	7	0	93	468.41	8	↓ MOL2 SDF SMILES Flexibase

37246118

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	47	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	47	0.30	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	47	0.30	Binding ≤ 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)	5.18	10.51	-40.99	4	7	1	95	537.415	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	8.36	-8.48	3	7	0	93	536.407	10	↓ MOL2 SDF SMILES Flexibase

37246119

Analogs

36487431
36487434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	29	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	29	0.38	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	29	0.38	Binding ≤ 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)	2.58	4.44	-16.74	5	8	0	133	440.312	6	↓ MOL2 SDF SMILES Flexibase

67740080

Analogs

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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)	3.00	8.93	-12.59	0	4	0	46	325.437	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124585
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 124585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124585&filter.purchasability=annotated

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', {
        "ring.id": "124585"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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