ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

26819872

Analogs

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Sigma Aldrich (Building Blocks)
- I3389|SIGMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IP3KA-1-E	Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.30	Binding ≤ 10μM
IP3KB-1-E	Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
IP3KC-1-E	Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
P79248-1-E	Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.45	Binding ≤ 10μM
PLCL1-1-E	Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.43	Binding ≤ 10μM
Z50587-2-O	Homo Sapiens (cluster #2 Of 9), Other	Other	120	0.40	Functional ≤ 10μM
Z50592-2-O	Oryctolagus Cuniculus (cluster #2 Of 8), Other	Other	400	0.37	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other	Other	740	0.36	Functional ≤ 10μM
Z80419-2-O	RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other	Other	4300	0.31	Functional ≤ 10μM
Z80471-1-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.42	Functional ≤ 10μM
Z81205-1-O	Lvec Cell Line (cluster #1 Of 1), Other	Other	247	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)	-4.71	-7.85	-481.15	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.85	-481.58	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.85	-450.13	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase

26819877

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IP3KA-1-E	Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.30	Binding ≤ 10μM
IP3KB-1-E	Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
IP3KC-1-E	Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
P79248-1-E	Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.45	Binding ≤ 10μM
PLCL1-1-E	Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.43	Binding ≤ 10μM
Z50587-2-O	Homo Sapiens (cluster #2 Of 9), Other	Other	120	0.40	Functional ≤ 10μM
Z50592-2-O	Oryctolagus Cuniculus (cluster #2 Of 8), Other	Other	400	0.37	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other	Other	740	0.36	Functional ≤ 10μM
Z80419-2-O	RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other	Other	4300	0.31	Functional ≤ 10μM
Z80471-1-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.42	Functional ≤ 10μM
Z81205-1-O	Lvec Cell Line (cluster #1 Of 1), Other	Other	247	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)	-4.71	-7.28	-483.55	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.28	-484.19	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.28	-448.71	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase

26973597

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IP3KA-1-E	Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.30	Binding ≤ 10μM
IP3KB-1-E	Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
IP3KC-1-E	Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
P79248-1-E	Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.45	Binding ≤ 10μM
PLCL1-1-E	Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.43	Binding ≤ 10μM
Z50587-2-O	Homo Sapiens (cluster #2 Of 9), Other	Other	120	0.40	Functional ≤ 10μM
Z50592-2-O	Oryctolagus Cuniculus (cluster #2 Of 8), Other	Other	400	0.37	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other	Other	740	0.36	Functional ≤ 10μM
Z80419-2-O	RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other	Other	4300	0.31	Functional ≤ 10μM
Z80471-1-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.42	Functional ≤ 10μM
Z81205-1-O	Lvec Cell Line (cluster #1 Of 1), Other	Other	247	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)	-4.71	-7.82	-466.23	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.82	-447.76	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.82	-484.1	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase

26973607

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IP3KA-1-E	Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.30	Binding ≤ 10μM
IP3KB-1-E	Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
IP3KC-1-E	Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.32	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
P79248-1-E	Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.45	Binding ≤ 10μM
PLCL1-1-E	Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.43	Binding ≤ 10μM
Z50587-2-O	Homo Sapiens (cluster #2 Of 9), Other	Other	120	0.40	Functional ≤ 10μM
Z50592-2-O	Oryctolagus Cuniculus (cluster #2 Of 8), Other	Other	400	0.37	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other	Other	740	0.36	Functional ≤ 10μM
Z80419-2-O	RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other	Other	4300	0.31	Functional ≤ 10μM
Z80471-1-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.42	Functional ≤ 10μM
Z81205-1-O	Lvec Cell Line (cluster #1 Of 1), Other	Other	247	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)	-4.71	-8.3	-466.15	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-8.3	-448.27	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.16	-627.03	3	15	-6	278	414.045	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = IP3KB_RAT
anotation.type = B10
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 'IP3KB\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=IP3KB_RAT&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": "IP3KB_RAT"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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