ZINC 12

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	240	0.28	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.37	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)	7.45	4.1	-10.76	0	3	0	25	483.052	8	↓ MOL2 SDF SMILES Flexibase

28465228

Analogs

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Vendors

Chembo Pharma
- KB-79290

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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	0.42	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	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)	6.95	10.99	-8.99	0	4	0	34	417.384	6	↓ MOL2 SDF SMILES Flexibase

3780340

Analogs

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Popular Name: HYPERICIN HYPERICIN

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And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-2-E	Corticotropin Releasing Factor Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	300	0.24	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.27	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	8700	0.19	ADME/T ≤ 10μM
GSHR-1-F	Glutathione Reductase (cluster #1 Of 1), Fungal	Fungi	3670	0.20	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	10000	0.18	Binding ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	1700	0.21	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)	6.66	4.18	-20.39	6	8	0	156	504.45	0	↓ MOL2 SDF SMILES Flexibase

1539136

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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	0.43	Binding ≤ 10μM
CRFR2-1-E	Corticotropin Releasing Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.45	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)	6.25	17.13	-20.55	1	4	1	35	379.572	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.25	16.71	-9.3	0	4	0	34	378.564	6	↓ MOL2 SDF SMILES Flexibase

602283

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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	4	0.42	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.37	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	50	0.37	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)	4.69	0.69	-28.81	1	6	1	50	381.548	7	↓ MOL2 SDF SMILES Flexibase

4668073

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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	0.49	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	38	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)	5.62	0.76	-9.28	0	4	0	33	356.901	6	↓ MOL2 SDF SMILES Flexibase

2511843

Analogs

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Popular Name: NBI-27914 NBI-27914

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And 2 More

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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	31	0.40	Binding ≤ 10μM
CRFR2-1-E	Corticotropin Releasing Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.29	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	100	0.38	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	70	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)	6.90	14.2	-3.23	1	4	0	41	434.198	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.90	14.65	-24.97	2	4	1	42	435.206	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.90	14.35	-22.91	2	4	1	42	435.206	7	↓ MOL2 SDF SMILES Flexibase

34023590

Analogs

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Popular Name: BMS-561388 BMS-561388

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Vendors

Chembo Pharma
- KB-80182

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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	4	0.41	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	66	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)	2.72	11.71	-9.76	0	8	0	74	399.495	9	↓ MOL2 SDF SMILES Flexibase

1539133

Analogs

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Popular Name: CP-154526 CP-154526

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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	6	0.43	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	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)	6.02	2.73	-7.89	0	4	0	33	364.537	6	↓ MOL2 SDF SMILES Flexibase

34007762

Analogs

40914223

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Popular Name: USAN) USAN)

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Vendors

American Custom Chemicals Corp.
- API0008158

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2660	0.31	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4900	0.30	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	129	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)	2.83	9.42	-9	1	7	0	77	340.431	5	↓ MOL2 SDF SMILES Flexibase

13473554

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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	2720	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)	3.38	8.71	-4.96	2	4	0	53	287.75	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.38	8.1	-9.73	2	4	0	53	287.75	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	8.81	-30.33	3	4	1	55	288.758	5	↓ MOL2 SDF SMILES Flexibase

9306405

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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	310	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)	4.31	9	-10.42	0	5	0	43	377.275	2	↓ MOL2 SDF SMILES Flexibase

15985867

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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	216	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)	3.77	8.84	-10.11	2	4	0	53	301.777	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	9.13	-33.91	3	4	1	55	302.785	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	9.77	-30.3	3	4	1	55	302.785	5	↓ MOL2 SDF SMILES Flexibase

13473570

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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	1459	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)	4.18	8.73	-9.91	2	4	0	53	366.646	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.18	9.34	-4.55	2	4	0	53	366.646	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	9.64	-33.62	3	4	1	55	367.654	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CRFR1_HUMAN
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 'CRFR1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CRFR1_HUMAN&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": "CRFR1_HUMAN"        

    });
</script>