ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13795052

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	3.2	0.44	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	3.2	0.44	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)	6.48	11.68	-11.46	0	5	0	47	430.394	7	↓ MOL2 SDF SMILES Flexibase

13795057

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.7	0.40	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.7	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)	4.63	8.34	-16.88	0	7	0	65	462.392	9	↓ MOL2 SDF SMILES Flexibase

13795066

Analogs

34042749

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	2.2	0.43	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	2.2	0.43	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)	6.10	12.07	-12.92	0	5	0	47	397.592	8	↓ MOL2 SDF SMILES Flexibase

13795068

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	83	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	83	0.33	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	83	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)	4.97	9.03	-17.18	0	7	0	81	429.59	8	↓ MOL2 SDF SMILES Flexibase

13795071

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.7	0.39	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.7	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)	4.26	8.71	-18.26	0	7	0	65	429.59	10	↓ MOL2 SDF SMILES Flexibase

13795073

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	476	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	476	0.28	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	476	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)	3.13	5.69	-22.45	0	9	0	99	461.588	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227666
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 = 227666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227666&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": "227666"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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