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Quick Search ZINC ID or SMILES

Synonyms (11)
Vendors (3)
Annotations (8)
Representations (1)
Notes (1)
Targets (7)
Clustered (4)
Reactome (6)
Rings (0)
Analogs (0)

ZINC34801951

34801951

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
September 25^th, 2009	46	No

Popular Name: USP) USP)

Find On: PubMed — Wikipedia — Google

CAS Number: 573-58-0

Other Names:

1-Naphthalenesulfonic acid, 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-amino-, disodium salt; 1-Naphthalenesulfonic acid, 3,3'-(4,4'-biphenylenebis(azo))bis(4-amino-, disodium salt; AI3-63036; Atlantic Congo Red; Atul Congo Red; Azocard Red Congo; Benz

3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)

3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)

573-58-0; C14078; Congo red; Direct red 28; Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate

Congo red; Direct red 28; Kongorot; Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate; disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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)	3.15	5.66	-122.53	4	12	-2	216	650.698	7	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
UniProt Database Links	A4_HUMAN; CCW14_CANAL; CRH11_CANAL; CRH12_CANAL; CRH1_YEAST; CRH2_YEAST; LPQB_MYCS2; PGA13_CANAL; RCR1_YEAST; RCR2_YEAST; SUN41_CANAL	ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLAT-2-E	Choline Acetylase (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.21	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.19	Binding ≤ 10μM
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	1890	0.17	Binding ≤ 10μM
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	650	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	340	0.20	Binding ≤ 1μM
CLAT_HUMAN	P28329	Choline Acetylase, Human	100	0.21	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	400	0.19	Binding ≤ 1μM
ENPP2_HUMAN	Q13822	Autotaxin, Human	1310	0.18	Binding ≤ 10μM
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	2200	0.17	Binding ≤ 10μM
CLAT_HUMAN	P28329	Choline Acetylase, Human	100	0.21	Binding ≤ 10μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	400	0.19	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Acetylcholine Neurotransmitter Release Cycle	Homo sapiens (CLAT_HUMAN)
E2F mediated regulation of DNA replication	Homo sapiens (DYR_HUMAN)
G1/S-Specific Transcription	Homo sapiens (DYR_HUMAN)
Metabolism of folate and pterines	Homo sapiens (DYR_HUMAN)
Synthesis of PC	Homo sapiens (CLAT_HUMAN)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation	Homo sapiens (DYR_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (11)
Vendors (3)
Annotations (8)
Representations (1)
Notes (1)
Targets (7)
Clustered (4)
Reactome (6)
Rings (0)
Analogs (0)