ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66074519

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	445	0.34	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1915	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	445	0.34	Binding ≤ 1μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	174	0.36	Binding ≤ 1μM
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	445	0.34	Binding ≤ 10μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	174	0.36	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)	5.10	10.39	-34.77	1	4	1	64	337.358	2	↓ MOL2 SDF SMILES Flexibase

66074520

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	278	0.30	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1281	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	278	0.30	Binding ≤ 1μM
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	278	0.30	Binding ≤ 10μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	1281	0.27	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)	6.45	13.13	-36.83	1	4	1	64	399.429	3	↓ MOL2 SDF SMILES Flexibase

66074521

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	304	0.34	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	258	0.34	Binding ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	1900	0.30	Functional ≤ 10μM
Z80186-5-O	K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other	Other	4700	0.28	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	5100	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	304	0.34	Binding ≤ 1μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	122	0.36	Binding ≤ 1μM
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	304	0.34	Binding ≤ 10μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	122	0.36	Binding ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	1900	0.30	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	4700	0.28	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	5100	0.27	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	9	-36.41	1	5	1	73	353.357	3	↓ MOL2 SDF SMILES Flexibase

66074522

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	122	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	122	0.35	Binding ≤ 1μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	122	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)	4.75	10.14	-34.97	1	5	1	67	366.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	10.88	-65.28	2	5	0	69	367.408	3	↓ MOL2 SDF SMILES Flexibase

66074523

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	967	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	967	0.28	Binding ≤ 1μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	967	0.28	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)	6.68	12.5	-34.48	1	4	1	64	393.466	4	↓ MOL2 SDF SMILES Flexibase

66074685

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	342	0.30	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	961	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	342	0.30	Binding ≤ 1μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	585	0.29	Binding ≤ 1μM
BCL2_HUMAN	P10415	Apoptosis Regulator Bcl-2, Human	342	0.30	Binding ≤ 10μM
MCL1_HUMAN	Q07820	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human	585	0.29	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)	6.89	13.68	-34.33	1	3	1	55	409.534	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 469420
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 = 469420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=469420&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": "469420"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results