Protein profile

KP13_05523

putative transmembrane transporter protein

Genome: KpKP13

Gene: AHE44528.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GTP8

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Amino acids 410

Annotations 5

Features 49

PDB binders 0

Druggability 0.912

Overview

Basic information about this protein and its source genome.

Accession: KP13_05523
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44528.1
Status: annotated
Amino acids: 410
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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: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. GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.707
Human E-value: 1.96e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.06

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 0.912

Structure A0A0H3GTP8

Pocket Pocket 12

P2Rank 0.94

Structure A0A0H3GTP8

Pocket Pocket 1

ColabFold model

FPocket 0.874 · Pocket 11

P2Rank 0.943 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 20 / 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.

5 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: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: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.
GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
163	184	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
279	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
162	184	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	347	Pfam	PF07690	Major Facilitator Superfamily
19	347	InterPro	IPR011701	Major facilitator superfamily
367	389	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
11	393	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
11	393	InterPro	IPR020846	Major facilitator superfamily domain
96	100	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	393	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
77	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
101	122	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
185	211	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
47	69	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
212	229	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
66	76	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
284	306	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
356	366	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	387	CDD	cd17316	MFS_SV2_like
76	98	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	302	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	393	SUPERFAMILY	SSF103473	MFS general substrate transporter
4	393	InterPro	IPR036259	MFS transporter superfamily
134	157	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	336	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
13	32	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	65	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
209	398	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
209	398	InterPro	IPR036259	MFS transporter superfamily
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
249	271	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
35	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
389	410	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
102	124	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
337	355	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	158	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
107	132	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
107	132	InterPro	IPR005829	Sugar transporter, conserved site
158	162	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
268	278	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
123	133	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
249	267	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
367	388	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
303	325	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	248	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	208	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
8	208	InterPro	IPR036259	MFS transporter superfamily
212	229	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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 + 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_A0A0H3GTP8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05523	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
12				0.912
9				0.64
3				0.632

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	19.25	0.837
2	5.7	0.276
3	3.09	0.103
4	2.87	0.091
5	2.03	0.044

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
11				0.874
6				0.557
10				0.281

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	21.54	0.871
2	6.13	0.304
3	3.32	0.117
4	2.94	0.095
5	2.59	0.074

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.

101 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.

No PDB ligands found through similar proteins.

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
CHEMBL1146	Q4U2R8	7.52	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
CHEMBL5864617	O15244	7.38	431.9 Da LogP 2.28 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H…`
CHEMBL5995971	O15244	7.38	447.9 Da LogP 2.01 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1[C@H…`
CHEMBL5870848	O15244	7.03	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)c(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL2074900	O15244	7.00	257.8 Da LogP 3.93 TPSA 3.2	✓ Ro5	✓ Clean	`CN(CCCl)C1c2ccccc2-c2ccccc21`
CHEMBL339858	Q63089	6.96	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL2074851	Q63089	6.89	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL5962549	O15244	6.86	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL6000266	O15244	6.86	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3…`
CHEMBL6056512	O15244	6.86	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1…`
CHEMBL1435	Q4U2R8	6.75	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
CHEMBL2074704	Q63089	6.75	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
CHEMBL5830493	O15244	6.69	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@H]2C[C@@H]1O[C@@H]1Cn3cc(C(=O)NCc4ccc(F)…`
CHEMBL6049097	O15244	6.69	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@@H]2C[C@H]1OC1Cn3cc(C(=O)NCc4ccc(F)cc4F)…`
CHEMBL507674	Q4U2R8	6.68	645.7 Da LogP -1.11 TPSA 220.3	2 viol.	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O…`
CHEMBL790	O15245	6.68	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CLS	Q4U2R8	6.66	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
CHEMBL161	Q4U2R8	6.64	554.6 Da LogP -1.20 TPSA 215.2	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(…`
CHEMBL5819083	O15244	6.62	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…`
CHEMBL5761245	O15244	6.60	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…`
CHEMBL6066002	O15244	6.60	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…`
REF	Q4U2R8	6.57	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
QI9	O08966	6.55	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
CHEMBL5841931	O15244	6.45	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@@H]2C[C@H]1O[C@H]1Cn3cc(C(=O)NCc4ccc(F)c…`
CHEMBL5823398	O15244	6.35	429.4 Da LogP 2.16 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC…`
CHEMBL5843001	O15244	6.35	429.4 Da LogP 2.01 TPSA 91.6	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)…`
CHEMBL6047421	O15244	6.35	429.4 Da LogP 2.16 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…`
CHEMBL5792941	O15244	6.32	433.4 Da LogP 1.91 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL6028654	O15244	6.31	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…`
KLQ	O15244	6.31	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL30	O08966	6.23	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
IXX	O15244	6.22	280.4 Da LogP 3.88 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2CCc3c1cccc3`
CHEMBL5882513	O15244	6.21	445.4 Da LogP 2.06 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C…`
CHEMBL316157	Q4U2R8	6.13	415.5 Da LogP -0.32 TPSA 93.4	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+…`
CHEMBL311617	Q63089	6.10	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
1FL	Q4U2R8	6.07	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
CHEMBL46	O15244	6.05	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O`
CHEMBL87563	O15244	6.05	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1`
CHEMBL1197556	O15245	6.01	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
7BA	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL1956820	Q4U2R8	—	957.5 Da LogP 9.55 TPSA 181.3	3 viol.	✓ Clean	`COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc…`
CHEMBL21640	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL41194	Q4U2R8	—	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
CHEMBL461101	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL897	Q4U2R8	—	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)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
ZINC100015243	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC1319234	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1530585	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC1530586	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1842530	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC19624717	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC1982	1.000	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC2002226	1.000	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1`
ZINC2020519	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC20243	1.000	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O`
ZINC20245	1.000	280.4 Da LogP 3.88 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2CCc2ccccc21`
ZINC218820167	1.000	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…`
ZINC299848778	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC3786304	1.000	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
ZINC3830394	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
ZINC3830396	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC3830405	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830406	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830407	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830408	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830507	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3831403	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831404	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…`
ZINC3831405	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3977816	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC402416	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4289113	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4448	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC4521307	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC5141311	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC6484901	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC75126	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC896228	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`
ZINC1660914	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC3202703	0.879	416.5 Da LogP 1.02 TPSA 90.6	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c…`

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.