Protein profile

KP13_00118

Drug resistance transporter, Bcr/CflA subfamily protein

Genome: KpKP13

Gene: AHE42036.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H4P4

Export view

Amino acids 387

Annotations 6

Features 51

PDB binders 4

Druggability 0.836

Overview

Basic information about this protein and its source genome.

Accession: KP13_00118
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42036.1
Status: annotated
Amino acids: 387
Structure source: AlphaFold + ColabFold

GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.12

Selected Druggability evidence

AlphaFold / UniProt 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 0.836

Structure A0A0H3H4P4

Pocket Pocket 15

P2Rank 0.883

Structure A0A0H3H4P4

Pocket Pocket 1

ColabFold model

FPocket 0.911 · Pocket 7

P2Rank 0.896 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 17 / 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.

6 GO

Gene Ontology (GO)

GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence Features

Domain/signature hits from InterPro and related databases.

51 records

Show feature table

Start	End	DB	Term	Name
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
99	120	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	332	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
333	355	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	74	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
133	155	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	161	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
263	273	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
9	376	PANTHER	PTHR23502	MAJOR FACILITATOR SUPERFAMILY
361	380	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
296	300	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
98	120	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	387	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
5	387	InterPro	IPR020846	Major facilitator superfamily domain
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	266	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	380	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
240	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	352	Pfam	PF07690	Major Facilitator Superfamily
19	352	InterPro	IPR011701	Major facilitator superfamily
44	63	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
207	229	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	43	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
132	156	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	371	CDD	cd17320	MFS_MdfA_MDR_like
299	321	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
121	131	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	17	SignalP_EUK	SignalP-TM	SignalP-TM
381	387	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
356	360	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	377	NCBIfam	TIGR00710	Bcr/CflA family efflux MFS transporter
7	377	InterPro	IPR004812	Drug resistance transporter Bcr/CmlA subfamily
273	295	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
183	207	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
274	295	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
208	228	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	381	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
229	239	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
94	98	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
75	92	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
301	321	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
334	356	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
162	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	63	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	93	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	380	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	380	InterPro	IPR036259	MFS transporter superfamily

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...

Legend High Medium Low

Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3H4P4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00118	ColabFold	—	—	full sequence	—	Loaded

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
15				0.836
1				0.675
4				0.434
9				0.214

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	20.22	0.852
2	5.95	0.292
3	5.1	0.234
4	2.43	0.066
5	1.71	0.03

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
7				0.911
1				0.884
12				0.766
5				0.38

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	22.36	0.88
2	5.2	0.241
3	4.23	0.173
4	3.52	0.129
5	1.95	0.04

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.

103 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
CLM	4ZOW	P0AEY8	323.1 Da LogP 0.91 TPSA 112.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…`
DXC	4ZP0	P0AEY8	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
KHJ	6OOP	P0AEY8	186.3 Da LogP 1.00 TPSA 7.8	✓ Ro5	✓ Clean	`C[n+]1ccc(cc1)c2cc[n+](cc2)C`
LDA	4ZP0	P0AEY8	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`

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
CHEMBL333888	P0AEY8	6.52	546.6 Da LogP 1.41 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C…`
CHEMBL339030	P0AEY8	6.52	544.6 Da LogP 1.15 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL122262	P0AEY8	6.40	532.6 Da LogP 1.02 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
CHEMBL331492	P0AEY8	6.40	528.6 Da LogP 2.18 TPSA 161.4	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL420159	P0AEY8	6.30	532.6 Da LogP 1.01 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL339999	P0AEY8	6.22	558.7 Da LogP 1.54 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL421456	P0AEY8	6.22	553.0 Da LogP 0.84 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL123933	P0AEY8	6.16	518.6 Da LogP 0.77 TPSA 181.6	2 viol.	✓ Clean	`CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O…`
CHEMBL124794	P0AEY8	6.16	582.6 Da LogP 0.42 TPSA 204.7	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL125490	P0AEY8	6.16	504.6 Da LogP 0.39 TPSA 181.6	2 viol.	✓ Clean	`CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C…`
CHEMBL338009	P0AEY8	6.16	518.6 Da LogP 0.78 TPSA 181.6	2 viol.	✓ Clean	`CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=…`
CHEMBL122174	P0AEY8	6.10	532.6 Da LogP 1.17 TPSA 181.6	2 viol.	✓ Clean	`CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)…`
CHEMBL334080	P0AEY8	6.00	643.8 Da LogP 1.07 TPSA 180.1	3 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(…`
CHEMBL1304422	P28873	—	514.5 Da LogP 4.37 TPSA 86.7	1 viol.	✓ Clean	`O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O…`
CHEMBL1304489	P28873	—	390.2 Da LogP 3.19 TPSA 120.1	✓ Ro5	✓ Clean	`NC(=O)c1nc(-c2ccco2)nc2c1nc(O)n2-c1ccc(Cl)c(Cl)…`
CHEMBL1313324	P28873	—	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…`
CHEMBL1331061	P28873	—	458.8 Da LogP 5.86 TPSA 68.3	1 viol.	✓ Clean	`O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F…`
CHEMBL1349353	P28873	—	470.9 Da LogP 4.63 TPSA 68.2	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2c…`
CHEMBL1353438	P28873	—	475.5 Da LogP 0.93 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…`
CHEMBL1356936	P28873	—	331.2 Da LogP 3.78 TPSA 56.2	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C2=NCCn3nc4ccccc4c32)cc1Cl`
CHEMBL1389504	P28873	—	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…`
CHEMBL1394643	P28873	—	475.5 Da LogP 4.72 TPSA 85.0	✓ Ro5	✓ Clean	`COc1ccc(C2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O…`
CHEMBL1412423	P28873	—	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC…`
CHEMBL1448425	P28873	—	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
CHEMBL1470884	P28873	—	460.4 Da LogP 4.84 TPSA 67.8	✓ Ro5	✓ Clean	`CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc…`
CHEMBL1500500	P28873	—	528.9 Da LogP 3.53 TPSA 29.1	1 viol.	✓ Clean	`O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccc…`
CHEMBL1501053	P28873	—	375.4 Da LogP 2.60 TPSA 116.2	✓ Ro5	✓ Clean	`COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2…`
CHEMBL1518277	P28873	—	436.5 Da LogP 3.98 TPSA 68.2	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2c…`
CHEMBL1524956	P28873	—	351.5 Da LogP 5.25 TPSA 22.8	1 viol.	✓ Clean	`Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21`
CHEMBL1533676	P28873	—	338.5 Da LogP 5.31 TPSA 35.0	1 viol.	✓ Clean	`COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1`
CHEMBL1541662	P28873	—	523.9 Da LogP 4.90 TPSA 94.2	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21…`
CHEMBL1543082	P28873	—	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2…`
CHEMBL1549687	P28873	—	325.4 Da LogP 3.59 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1`
CHEMBL1566010	P28873	—	270.4 Da LogP 3.69 TPSA 49.8	✓ Ro5	✓ Clean	`Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1`
CHEMBL1570427	P28873	—	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC`
CHEMBL1571603	P28873	—	332.4 Da LogP 1.62 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]`
CHEMBL1583627	P28873	—	502.6 Da LogP 5.10 TPSA 68.2	2 viol.	✓ Clean	`O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C2…`
CHEMBL1586356	P28873	—	316.3 Da LogP 2.59 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`
CHEMBL1701612	P28873	—	503.7 Da LogP 7.13 TPSA 40.2	2 viol.	✓ Clean	`COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC…`
CHEMBL1706731	P28873	—	431.5 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…`
CHEMBL1706919	P28873	—	505.6 Da LogP 5.97 TPSA 49.4	2 viol.	✓ Clean	`COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOC…`
CHEMBL1710358	P28873	—	459.6 Da LogP 6.73 TPSA 30.9	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCC4)cc3)…`
CHEMBL1712927	P28873	—	433.6 Da LogP 6.19 TPSA 30.9	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2…`
CHEMBL1713695	P28873	—	443.6 Da LogP 7.11 TPSA 21.7	1 viol.	✓ Clean	`COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1`
CHEMBL1719835	P28873	—	475.6 Da LogP 5.96 TPSA 40.2	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3…`
CHEMBL1722206	P28873	—	433.6 Da LogP 6.19 TPSA 30.9	1 viol.	✓ Clean	`COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)…`
CHEMBL1724117	P28873	—	602.8 Da LogP 3.69 TPSA 137.5	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC…`
CHEMBL1891367	P28873	—	683.5 Da LogP 5.77 TPSA 101.9	2 viol.	✓ Clean	`O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4…`
CHEMBL2001294	P28873	—	378.5 Da LogP 6.92 TPSA 16.1	1 viol.	Alert	`CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1`

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
ZINC11852682	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(…`
ZINC11852683	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C…`
ZINC12493596	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC13476679	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2040528018	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S`
ZINC2295491526	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC2355120	1.000	339.4 Da LogP 3.98 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1`
ZINC2434684	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2434685	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2445091	1.000	325.4 Da LogP 3.59 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC257235	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC257356883	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC2644713	1.000	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…`
ZINC5351683	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c…`
ZINC5351688	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)…`
ZINC6016610	1.000	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
ZINC7122480	1.000	316.3 Da LogP 2.59 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`
ZINC8693825	1.000	475.5 Da LogP 0.93 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…`
ZINC9632267	1.000	431.5 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…`
ZINC2438269	0.979	311.3 Da LogP 3.20 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCC1`
ZINC1809789	0.957	210.4 Da LogP 3.45 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCC`
ZINC1835275	0.957	252.5 Da LogP 4.62 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCCCC`
ZINC2274039	0.957	224.4 Da LogP 3.84 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCC`
ZINC11852684	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2c…`
ZINC11852685	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2cc…`
ZINC1077173	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc…`
ZINC1077174	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2cccc…`
ZINC2040447814	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2415873	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2415874	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2411938	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2411939	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC9704233	0.873	435.5 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCO…`
ZINC13004671	0.871	489.6 Da LogP 1.24 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOC…`
ZINC6497781	0.870	310.4 Da LogP 3.04 TPSA 47.0	✓ Ro5	✓ Clean	`COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
ZINC9466106	0.859	489.6 Da LogP 1.24 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCO…`
ZINC3437431	0.852	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc…`
ZINC15016641	0.837	325.4 Da LogP 3.76 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1OC`
ZINC483137	0.837	323.4 Da LogP 4.37 TPSA 38.7	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1C`
ZINC95116687	0.836	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2c…`
ZINC95116688	0.836	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2cc…`
ZINC2218948	0.830	327.3 Da LogP 2.43 TPSA 72.1	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCOCC1`
ZINC6497780	0.830	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3`
ZINC710113	0.827	406.5 Da LogP 4.54 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1[C@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1c…`
ZINC710114	0.827	406.5 Da LogP 4.54 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1…`

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.