Protein profile

VK055_4189

urea transporter

Genome: KpATCC43816

Gene: yut AIK82734.1 Structure source: ColabFold

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Amino acids 298

Annotations 3

Features 42

PDB binders 1

Druggability 0.77

Overview

Basic information about this protein and its source genome.

Accession: VK055_4189
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: yut AIK82734.1
Status: annotated
Amino acids: 298
Structure source: ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0071918 The process in which urea, the water-soluble compound H2N-CO-NH2, is transported from one side of a membrane to the other by means of some agent such as a transporter or pore. GO:0015204 Enables the transfer of urea from one side of a membrane to the other. Urea is the water soluble compound H2N-CO-NH2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.5
Human E-value: 2.9e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 25.692
Localization: CytoplasmicMembrane
ColabFold pLDDT: 92.45

Selected Druggability evidence

ColabFold / curated model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.77

Structure CB_VK055_4189

Pocket Pocket 9

P2Rank 0.947

Structure CB_VK055_4189

Pocket Pocket 1

ColabFold model

FPocket 0.77 · Pocket 9

P2Rank 0.947 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 18 / 4744 genomes with a hit

Normalized 0.004

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0071918 The process in which urea, the water-soluble compound H2N-CO-NH2, is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.
GO:0015204 Enables the transfer of urea from one side of a membrane to the other. Urea is the water soluble compound H2N-CO-NH2.

Sequence Features

Domain/signature hits from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
23	27	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
212	216	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	290	PANTHER	PTHR10464	UREA TRANSPORTER
1	290	InterPro	IPR004937	Urea transporter
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	298	PIRSF	PIRSF016502	Urea_transporter
1	298	InterPro	IPR004937	Urea transporter
107	126	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
217	235	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	46	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
192	211	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
127	166	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	22	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
47	52	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
266	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
261	265	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
101	106	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	235	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
53	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	22	SignalP_EUK	SignalP-TM	SignalP-TM
242	259	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	287	Pfam	PF03253	Urea transporter
1	287	InterPro	IPR004937	Urea transporter
7	22	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	74	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
72	76	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
105	127	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	260	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
186	191	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	298	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	285	NCBIfam	TIGR03441	urea transporter
1	285	InterPro	IPR017807	Urea transporter, bacteria
167	185	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
78	100	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	241	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	296	Gene3D	G3DSA:1.10.3430.10	Ammonium transporter AmtB like domains
1	296	InterPro	IPR029020	Ammonium/urea transporter
26	45	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
189	208	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
ColabFold VK055_4189	ColabFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
9				0.77
4				0.756

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	31.99	0.941
2	4.82	0.215
3	4.13	0.167

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

106 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
MMU	3K3G	Q72CX3	88.1 Da LogP -0.45 TPSA 41.1	✓ Ro5	✓ Clean	`CNC(=O)NC`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1394231	Q8VHL0	7.96	455.6 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
CHEMBL2165788	Q8VHL0	7.85	491.6 Da LogP 4.96 TPSA 89.2	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2s…`
CHEMBL1590659	Q8VHL0	7.50	506.4 Da LogP 4.61 TPSA 89.2	1 viol.	✓ Clean	`O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1cccs1)c1scc…`
CHEMBL2391344	Q8VHL0	7.42	505.6 Da LogP 5.27 TPSA 89.2	2 viol.	✓ Clean	`Cc1csc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)(F)F)cc4)nnn…`
CHEMBL2391345	Q8VHL0	7.37	491.6 Da LogP 4.96 TPSA 89.2	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccsc2)c2s…`
CHEMBL2165784	Q8VHL0	6.98	457.6 Da LogP 3.85 TPSA 98.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
CHEMBL1372659	Q8VHL0	6.82	469.6 Da LogP 4.97 TPSA 89.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc…`
CHEMBL4852814	Q62668	6.82	524.0 Da LogP 5.49 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL4589155	P97689	6.80	276.3 Da LogP 2.96 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(F)cc3cc2c1N`
CHEMBL5087071	Q8VHL0	6.80	384.4 Da LogP 3.54 TPSA 105.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)…`
CHEMBL2165785	Q8VHL0	6.71	433.6 Da LogP 3.91 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc12`
CHEMBL4854119	Q62668	6.70	538.0 Da LogP 5.88 TPSA 107.7	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3…`
CHEMBL5289033	P97689	6.70	471.6 Da LogP 4.53 TPSA 76.0	✓ Ro5	✓ Clean	`CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnc…`
CHEMBL1173569	Q8VHL0	6.67	431.5 Da LogP 3.18 TPSA 98.5	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1`
CHEMBL4531895	P97689	6.66	258.3 Da LogP 2.82 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccccc3cc2c1N`
CHEMBL4545692	P97689	6.66	288.3 Da LogP 2.83 TPSA 74.4	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
CHEMBL4520519	P97689	6.64	272.3 Da LogP 3.13 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
CHEMBL5074722	Q8VHL0	6.62	387.4 Da LogP 3.24 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O…`
CHEMBL4456921	P97689	6.57	337.2 Da LogP 3.58 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(Br)cc3cc2c1N`
CHEMBL5269927	P97689	6.55	451.5 Da LogP 1.92 TPSA 111.2	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)…`
CHEMBL4866473	Q62668	6.52	524.0 Da LogP 5.66 TPSA 107.7	2 viol.	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C…`
CHEMBL4877679	Q62668	6.52	560.0 Da LogP 5.76 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL2391346	Q8VHL0	6.45	475.5 Da LogP 4.49 TPSA 102.4	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2s…`
CHEMBL4849241	Q62668	6.40	503.6 Da LogP 5.14 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)n…`
CHEMBL4863558	Q62668	6.40	517.6 Da LogP 5.53 TPSA 107.7	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)…`
CHEMBL4863725	Q62668	6.40	552.1 Da LogP 6.10 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL2165786	Q8VHL0	6.33	445.5 Da LogP 3.98 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc…`
CHEMBL4578827	P97689	6.33	294.3 Da LogP 2.15 TPSA 91.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C`
CHEMBL5077469	Q8VHL0	6.32	286.3 Da LogP 2.69 TPSA 88.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)=O)o2)cc1`
CHEMBL4848036	Q62668	6.30	510.0 Da LogP 5.10 TPSA 107.7	2 viol.	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)n…`
CHEMBL4849781	Q62668	6.30	503.6 Da LogP 5.31 TPSA 107.7	2 viol.	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C(…`
CHEMBL4874714	Q62668	6.30	487.6 Da LogP 5.44 TPSA 98.5	1 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc…`
CHEMBL5069410	P97689	6.28	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc([N+](…`
CHEMBL2165781	Q8VHL0	6.27	495.5 Da LogP 4.86 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(C(F)(F)F)cc1)c1nnn2c1nc(NCc1cccs1…`
CHEMBL4436971	P97689	6.27	237.3 Da LogP 1.56 TPSA 91.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(N)cc2c1N`
CHEMBL4864461	Q62668	6.22	487.6 Da LogP 5.61 TPSA 98.5	1 viol.	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4c(C(C)…`
CHEMBL5081628	P97689	6.22	299.2 Da LogP 2.28 TPSA 118.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc2ccc(=O)[nH]c2c1)c1ccc([N+](=O)[O-])o1`
CHEMBL4535163	P97689	6.21	286.4 Da LogP 3.44 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3c(C)cc(C)cc3cc2c1N`
CHEMBL5084723	P97689	6.19	405.4 Da LogP 3.38 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc([N+]…`
CHEMBL5083627	P97689	6.18	405.4 Da LogP 3.38 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)c1ccc([N+]…`
CHEMBL4852450	Q62668	6.16	489.6 Da LogP 4.75 TPSA 107.7	✓ Ro5	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)nc…`
CHEMBL5091945	Q8VHL0	6.16	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc([N+…`
CHEMBL5279934	Q8VHL0	6.16	419.5 Da LogP 4.76 TPSA 81.2	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(C)(=O)=O)c3)c3ccccc…`
CHEMBL4526551	P97689	6.15	250.3 Da LogP 2.54 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1cc2c(N)c(C(=O)OC)sc2nc1C`
CHEMBL4877290	Q62668	6.12	473.6 Da LogP 5.05 TPSA 98.5	1 viol.	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3…`
CHEMBL4454312	P97689	6.10	256.3 Da LogP 3.54 TPSA 56.0	✓ Ro5	✓ Clean	`CC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
CHEMBL4848692	Q62668	6.10	501.6 Da LogP 5.83 TPSA 98.5	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)n…`
CHEMBL4877908	Q62668	6.10	481.9 Da LogP 4.53 TPSA 107.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnn…`
CHEMBL5085556	P97689	6.09	466.3 Da LogP 4.00 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1ccc([N+…`
CHEMBL5082942	Q8VHL0	6.08	339.3 Da LogP 2.20 TPSA 131.6	✓ Ro5	✓ Clean	`CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c…`
CHEMBL5085745	P97689	6.06	455.4 Da LogP 4.26 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc…`
CHEMBL4554940	P97689	6.04	264.3 Da LogP 2.18 TPSA 82.3	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
CHEMBL3740772	Q8VHL0	6.00	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2`
CHEMBL4875031	Q62668	6.00	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1`
CHEMBL5075260	Q8VHL0	6.00	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc([N+…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1387452	1.000	264.3 Da LogP 2.18 TPSA 82.3	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
ZINC243172	1.000	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2`
ZINC32929443	1.000	294.3 Da LogP 2.15 TPSA 91.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C`
ZINC422050	1.000	288.3 Da LogP 2.83 TPSA 74.4	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
ZINC422157	1.000	272.3 Da LogP 3.13 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
ZINC5075749	1.000	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1`
ZINC614429	1.000	250.3 Da LogP 2.54 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1cc2c(N)c(C(=O)OC)sc2nc1C`
ZINC8589409	1.000	455.6 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
ZINC4713053	0.920	322.3 Da LogP 2.38 TPSA 92.3	✓ Ro5	Alert	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(C)=O)cc1C2=O`
ZINC398872	0.857	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2`
ZINC1556213	0.846	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1cc(NC(C)=O)ccc1C2=O`
ZINC873258	0.846	420.5 Da LogP 4.00 TPSA 107.2	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc…`
ZINC623233	0.842	435.5 Da LogP 2.21 TPSA 90.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)n(C…`
ZINC8589517	0.833	427.5 Da LogP 3.85 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12`
ZINC1694583	0.828	271.7 Da LogP 3.51 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Cl)ccc1-2`
ZINC1724339	0.828	306.1 Da LogP 4.16 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Cl)c(Cl)cc1-2`
ZINC4091242	0.821	265.3 Da LogP 2.42 TPSA 63.2	✓ Ro5	Alert	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O`
ZINC8589351	0.820	462.0 Da LogP 4.50 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1scc…`
ZINC11906639	0.818	410.5 Da LogP 2.73 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C)c1`
ZINC422049	0.818	302.4 Da LogP 3.22 TPSA 74.4	✓ Ro5	✓ Clean	`CCOC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
ZINC5075752	0.818	412.5 Da LogP 2.04 TPSA 102.0	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)…`
ZINC20516299	0.815	425.5 Da LogP 3.69 TPSA 102.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)c…`
ZINC1186738	0.815	434.5 Da LogP 4.27 TPSA 93.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)…`
ZINC16944385	0.815	448.5 Da LogP 4.61 TPSA 84.4	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3c…`
ZINC5075769	0.815	410.5 Da LogP 2.65 TPSA 92.8	✓ Ro5	✓ Clean	`COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)…`
ZINC422156	0.814	286.4 Da LogP 3.52 TPSA 65.2	✓ Ro5	✓ Clean	`CCOC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
ZINC1580962	0.800	316.2 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2`
ZINC1679726	0.800	255.2 Da LogP 3.00 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(F)ccc1-2`
ZINC19221405	0.800	258.3 Da LogP 3.04 TPSA 76.2	✓ Ro5	✓ Clean	`Cc1ccc2nc3sc(C(=O)O)c(N)c3cc2c1`
ZINC2690513	0.797	463.6 Da LogP 4.91 TPSA 89.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2cccc…`
ZINC5075415	0.796	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1`
ZINC398881	0.793	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1ccccc1C2=O`
ZINC9909485	0.788	490.4 Da LogP 4.14 TPSA 102.4	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccco1)c1scc…`
ZINC9971160	0.788	445.9 Da LogP 4.03 TPSA 102.4	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccco1)c1scc…`
ZINC5250692	0.782	410.5 Da LogP 2.73 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1`
ZINC9969223	0.779	453.5 Da LogP 4.50 TPSA 102.4	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc…`
ZINC5075773	0.778	380.5 Da LogP 2.64 TPSA 83.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)c1`
ZINC637541	0.778	449.5 Da LogP 2.52 TPSA 90.9	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)n(C)c(=…`
ZINC1698853	0.774	271.7 Da LogP 3.51 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2`
ZINC8589326	0.766	455.6 Da LogP 4.46 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c…`
ZINC20516310	0.754	439.5 Da LogP 3.99 TPSA 102.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)c…`
ZINC15780557	0.750	426.5 Da LogP 2.35 TPSA 102.0	✓ Ro5	✓ Clean	`COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc(C)ccc1OC`
ZINC1699697	0.750	255.2 Da LogP 3.00 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2=O`
ZINC1705936	0.750	316.2 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Br)cc1-2`
ZINC20922296	0.750	462.0 Da LogP 4.50 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccs1)c1scc…`
ZINC3201653	0.750	292.4 Da LogP 2.96 TPSA 82.3	✓ Ro5	✓ Clean	`CCCOC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
ZINC496024	0.750	249.3 Da LogP 1.49 TPSA 99.1	✓ Ro5	✓ Clean	`CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C`
ZINC1078304	0.746	453.5 Da LogP 2.35 TPSA 90.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)…`
ZINC4316134	0.746	403.5 Da LogP 2.54 TPSA 98.5	✓ Ro5	✓ Clean	`COCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12`
ZINC17123903	0.746	464.5 Da LogP 3.63 TPSA 113.4	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3cc…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.