ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GRPR-1-E	Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	1200	0.33	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.29	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	99	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)	5.12	12.17	-37.44	2	3	1	43	334.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	11.72	-9.81	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	12.38	-9.54	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase

9804746

Analogs

21870410
21873503
25083248
25253857
25521992

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3270	0.23	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.24	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)	6.19	-3.02	-14.6	3	6	0	83	441.531	10	↓ MOL2 SDF SMILES Flexibase

3951093

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-309969

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRPR-1-E	Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.25	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.29	Binding ≤ 10μM
GRPR-1-E	Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.29	Functional ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	5.54	11.92	-20.8	4	11	0	154	584.677	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	12.12	-43.06	5	11	1	155	585.685	10	↓ MOL2 SDF SMILES Flexibase

5218495

Analogs

5190705
5190833
720658

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	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)	4.88	0.41	-11.32	2	3	0	41	350.437	1	↓ MOL2 SDF SMILES Flexibase

5218517

Analogs

5190705
5190833
720658

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	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)	4.88	0.42	-11.26	2	3	0	41	350.437	1	↓ MOL2 SDF SMILES Flexibase

5218485

Analogs

4406262

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Vendors

KeyOrganics
- MS-8814

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.34	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	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)	5.51	-0.05	-8.73	2	3	0	41	384.882	1	↓ MOL2 SDF SMILES Flexibase

5218507

Analogs

4406262

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Vendors

KeyOrganics
- MS-8814

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.34	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	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)	5.51	0.02	-8.54	2	3	0	41	384.882	1	↓ MOL2 SDF SMILES Flexibase

103695

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	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)	4.77	-0.23	-8.68	2	3	0	41	332.447	1	↓ MOL2 SDF SMILES Flexibase

103702

Analogs

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	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)	4.77	-0.23	-8.36	2	3	0	41	332.447	1	↓ MOL2 SDF SMILES Flexibase

672446

Analogs

672448
5364102
5364106
18190063
18190065

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	280	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)	5.40	-0.34	-8.83	2	3	0	41	366.892	1	↓ MOL2 SDF SMILES Flexibase

672448

Analogs

5364102
5364106
18190063
18190065
672446

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	280	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)	5.40	-0.35	-8.86	2	3	0	41	366.892	1	↓ MOL2 SDF SMILES Flexibase

5190626

Analogs

5190760

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Vendors

KeyOrganics
- MS-6617

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.31	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)	5.74	-0.52	-8.87	2	3	0	41	405.3	1	↓ MOL2 SDF SMILES Flexibase

5190760

Analogs

5190626

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Vendors

KeyOrganics
- MS-6617

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.31	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)	5.74	-0.52	-8.86	2	3	0	41	405.3	1	↓ MOL2 SDF SMILES Flexibase

8922776

Analogs

8922781
9804746
21870410
21873503
25253857

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.25	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.22	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)	6.34	-4.06	-17.58	4	7	0	99	480.568	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?annotation.name=NMBR_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": "NMBR_HUMAN"        

    });
</script>