ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.46	Binding ≤ 10μM
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	1250	0.46	Binding ≤ 10μM
KLK1-1-E	Kallikrein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9890	0.39	Binding ≤ 10μM
PLMN-1-E	Plasminogen (cluster #1 Of 2), Eukaryotic	Eukaryotes	6680	0.40	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	510	0.49	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)	4.24	1.15	-8.83	0	3	0	43	349.127	1	↓ MOL2 SDF SMILES Flexibase

70198

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	9500	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)	3.96	8.14	-9.23	0	3	0	43	302.127	1	↓ MOL2 SDF SMILES Flexibase

5024318

Analogs

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Vendors

Scientific Exchange (make on demand)
- X-073120

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.38	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)	4.89	1	-6.84	0	3	0	43	383.572	1	↓ MOL2 SDF SMILES Flexibase

27736734

Analogs

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Vendors

Scientific Exchange (make on demand)
- X-073130

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.37	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)	4.66	9.56	-8.51	0	3	0	43	363.154	1	↓ MOL2 SDF SMILES Flexibase

1763

Analogs

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And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	1040	0.32	Binding ≤ 10μM
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.37	Binding ≤ 10μM
KLK1-1-E	Kallikrein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
PLMN-1-E	Plasminogen (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.30	Binding ≤ 10μM
THRB-8-E	Prothrombin (cluster #8 Of 8), Eukaryotic	Eukaryotes	290	0.35	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	20	0.41	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)	2.29	7.87	-80.13	9	7	2	142	349.394	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = C1R-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'C1R-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=C1R-1-E&target.type=B10&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', {
        "target.name": "C1R-1-E",        
        "target.type": "B10"        

    });
</script>