Protein profile

KP13_05122

Carbonic anhydrase 1

Genome: KpKP13

Gene: cynT AHE44240.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQU8

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Amino acids 211

Annotations 4

Features 17

PDB binders 1

Druggability 0.095

Overview

Basic information about this protein and its source genome.

Accession: KP13_05122
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: cynT AHE44240.1
Status: annotated
Amino acids: 211
Structure source: AlphaFold + ColabFold

4.2.1.1

GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O. GO:0008270 Binding to a zinc ion (Zn). GO:0015976 A series of processes that forms an integrated mechanism by which a cell or an organism detects the depletion of primary carbon sources and then activates genes to scavenge the last traces of the primary carbon source and to transport and metabolize alternative carbon sources such as carbon dioxide or carbonic acid. The utilization process begins when the cell or organism detects carbon levels, includes the activation of genes whose products detect, transport or metabolize carbon-containing substances, and ends when carbon is incorporated into the cell or organism's metabolism.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 42.308
DEG E-value: 1.4e-58
Localization: Cytoplasmic
ColabFold pLDDT: 96.86

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 0.095

Structure A0A0H3GQU8

Pocket Pocket 7

P2Rank 0.216

Structure A0A0H3GQU8

Pocket Pocket 1

ColabFold model

FPocket 0.455 · Pocket 7

P2Rank 0.259 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 72 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

4.2.1.1

Gene Ontology (GO)

GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O.
GO:0008270 Binding to a zinc ion (Zn).
GO:0015976 A series of processes that forms an integrated mechanism by which a cell or an organism detects the depletion of primary carbon sources and then activates genes to scavenge the last traces of the primary carbon source and to transport and metabolize alternative carbon sources such as carbon dioxide or carbonic acid. The utilization process begins when the cell or organism detects carbon levels, includes the activation of genes whose products detect, transport or metabolize carbon-containing substances, and ends when carbon is incorporated into the cell or organism's metabolism.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	197	PANTHER	PTHR11002	CARBONIC ANHYDRASE
1	197	InterPro	IPR001765	Carbonic anhydrase
1	204	SUPERFAMILY	SSF53056	beta-carbonic anhydrase, cab
1	204	InterPro	IPR036874	Carbonic anhydrase superfamily
7	192	CDD	cd00884	beta_CA_cladeB
7	192	InterPro	IPR045066	Beta carbonic anhydrases, cladeB
39	46	ProSitePatterns	PS00704	Prokaryotic-type carbonic anhydrases signature 1.
39	46	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
34	188	Pfam	PF00484	Carbonic anhydrase
34	188	InterPro	IPR001765	Carbonic anhydrase
27	193	SMART	SM00947	Pro_CA_2
27	193	InterPro	IPR001765	Carbonic anhydrase
82	102	ProSitePatterns	PS00705	Prokaryotic-type carbonic anhydrases signature 2.
82	102	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
1	202	Gene3D	G3DSA:3.40.1050.10	Carbonic anhydrase
1	202	InterPro	IPR036874	Carbonic anhydrase superfamily
1	201	FunFam	G3DSA:3.40.1050.10:FF:000003	Carbonic anhydrase

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_A0A0H3GQU8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05122	ColabFold	—	—	full sequence	—	Loaded

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

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	3.87	0.151
2	2.33	0.06
3	1.2	0.01

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				0.455

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				4.94	0.223
2				1.5	0.022

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
AZI	1EKJ	P17067	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`

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
CHEMBL2324864	Q5TU56	8.21	415.4 Da LogP 0.26 TPSA 169.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])…`
CHEMBL268439	Q5TU56	8.17	335.4 Da LogP -0.43 TPSA 158.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
D8W	Q5TU56	8.01	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N`
CHEMBL206295	O24855	7.92	376.5 Da LogP 1.28 TPSA 132.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL206657	O24855	7.89	340.4 Da LogP 1.74 TPSA 115.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL204049	O24855	7.57	396.5 Da LogP 2.52 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)CCNc2ccc(S(N)(=O)=O)cc2)…`
AZM	Q5TU56	7.56	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
CHEMBL26	Q5TU56	7.53	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
CHEMBL204954	O24855	7.51	382.5 Da LogP 2.47 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)CNc2ccc(S(N)(=O)=O)cc2)c…`
BZ1	Q5TU56	7.50	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC`
HCZ	Q5TU56	7.50	297.7 Da LogP -0.35 TPSA 118.4	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2`
CHEMBL7146	Q5TU56	7.33	355.4 Da LogP 0.44 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL204077	O24855	7.29	360.5 Da LogP 2.60 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL203498	O24855	7.22	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL381544	O24855	7.21	346.5 Da LogP 2.56 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL6633	O24855	7.14	265.3 Da LogP 0.45 TPSA 124.0	✓ Ro5	✓ Clean	`Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1`
CHEMBL425044	O24855	7.10	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL266026	Q5TU56	7.09	341.4 Da LogP 0.39 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL269122	Q5TU56	7.08	327.4 Da LogP 0.72 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
D9Z	O24855	7.08	275.7 Da LogP 1.51 TPSA 85.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl`
LSA	Q5TU56	7.02	183.2 Da LogP 0.12 TPSA 63.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NS2(=O)=O`
COX	Q5TU56	6.79	314.4 Da LogP 2.96 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N`
CEL	Q5TU56	6.76	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
TOR	O24855	6.76	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C…`
ZEC	O24855	6.76	230.3 Da LogP 0.65 TPSA 93.3	✓ Ro5	✓ Clean	`c1cc2c(cc1O)sc(n2)S(=O)(=O)N`
CHEMBL19	Q5TU56	6.74	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C`
EZL	Q5TU56	6.73	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N`
ZON	O24855	6.66	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(no2)CS(=O)(=O)N`
EF6	Q5TU56	6.65	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O…`
OSP	Q5TU56	6.58	290.4 Da LogP 0.26 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N`
ETS	Q5TU56	6.56	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C`
1SA	O24855	6.51	180.2 Da LogP -1.23 TPSA 112.0	✓ Ro5	✓ Clean	`c1(nnc(s1)S(=O)(=O)N)N`
CHEMBL203112	O24855	6.50	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1`
CHEMBL206261	O24855	6.50	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1`
CHEMBL7204	O24855	6.50	187.2 Da LogP -0.38 TPSA 98.2	✓ Ro5	✓ Clean	`NNc1ccc(S(N)(=O)=O)cc1`
CHEMBL7092	O24855	6.42	206.7 Da LogP 0.57 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Cl`
I7C	O24855	6.40	319.3 Da LogP -0.42 TPSA 146.3	✓ Ro5	✓ Clean	`c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F`
CHEMBL6705	O24855	6.37	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccccc1S(N)(=O)=O`
4J8	O24855	6.35	171.2 Da LogP 0.64 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N`
CHEMBL6753	O24855	6.31	194.2 Da LogP -1.39 TPSA 101.8	✓ Ro5	✓ Clean	`Cn1nc(S(N)(=O)=O)sc1=N`
CHEMBL268177	O24855	6.30	298.1 Da LogP 0.52 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1I`
CHEMBL176495	O24855	6.27	187.2 Da LogP -0.38 TPSA 98.2	✓ Ro5	✓ Clean	`NNc1ccccc1S(N)(=O)=O`
CHEMBL204326	O24855	6.27	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1`
I7A	Q5TU56	6.20	305.2 Da LogP 0.29 TPSA 120.3	✓ Ro5	✓ Clean	`c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N`
CHEMBL203534	O24855	6.19	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1`
4SO	Q5TU56	6.15	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)S(=O)(=O)N`
I7B	Q5TU56	6.12	285.7 Da LogP -0.78 TPSA 146.3	✓ Ro5	✓ Clean	`c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N`
6LH	O24855	6.08	186.2 Da LogP -0.21 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CN)S(=O)(=O)N`
ZYX	Q5TU56	6.08	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)S(=O)(=O)N`
CHEMBL2324868	Q5TU56	6.07	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(N)(=O)=O)c1`
CHEMBL6724	Q5TU56	6.07	251.1 Da LogP 0.68 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Br`
CHEMBL6919	O24855	6.06	187.2 Da LogP -0.17 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CO)cc1`
SAN	Q5TU56	6.06	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1N)S(=O)(=O)N`
CHEMBL6852	Q5TU56	6.05	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cccc(S(N)(=O)=O)c1`
CHEMBL6853	Q5TU56	6.04	190.2 Da LogP 0.06 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1F`

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
ZINC100019188	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C`
ZINC1099	1.000	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC12503151	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C`
ZINC12522340	1.000	251.1 Da LogP 0.68 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Br`
ZINC13612334	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@…`
ZINC13783493	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC143548	1.000	327.4 Da LogP 0.72 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
ZINC1530619	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530620	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc…`
ZINC1530621	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530622	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530783	1.000	285.7 Da LogP -0.78 TPSA 146.3	✓ Ro5	✓ Clean	`Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O`
ZINC1530900	1.000	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1543366	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC20229	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC2119	1.000	290.4 Da LogP 0.26 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1`
ZINC2165129	1.000	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(N)(=O)=O)c1`
ZINC23586802	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC253917094	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)N=c1sc(S(N)(=O)=O)nn1C`
ZINC2570895	1.000	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC3813042	1.000	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC3831557	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC3831559	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC3953037	1.000	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC4194731	1.000	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1`
ZINC4321	1.000	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`NS(=O)(=O)Cc1noc2ccccc12`
ZINC43574047	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(N)(=O)…`
ZINC56629	1.000	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`NCCc1ccc(S(N)(=O)=O)cc1`
ZINC56721	1.000	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2nc(S(N)(=O)=O)sc2c1`
ZINC56863626	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(N)(=O)=O)OC(C)(…`
ZINC57008	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC600748	1.000	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)…`
ZINC6694	1.000	314.4 Da LogP 2.96 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1`
ZINC896569	1.000	297.7 Da LogP -0.35 TPSA 118.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O`
ZINC896918	1.000	305.2 Da LogP 0.29 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1`
ZINC95616603	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC96085732	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@]3(COS(N)(=O)=…`
ZINC338910871	0.906	276.3 Da LogP -0.13 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1`
ZINC32251779	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC32251782	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC2497197	0.850	376.4 Da LogP -0.19 TPSA 154.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)…`
ZINC3888725	0.850	248.3 Da LogP 1.58 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1`
ZINC1653136	0.846	418.5 Da LogP 2.45 TPSA 144.4	✓ Ro5	Alert	`Nc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc…`
ZINC247395	0.846	263.3 Da LogP 1.65 TPSA 98.2	✓ Ro5	Alert	`Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1`
ZINC1846145	0.839	367.5 Da LogP 0.95 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1CC1CC1`
ZINC38725165	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC601298	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC967922	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC19892	0.829	321.8 Da LogP 3.20 TPSA 88.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1`
ZINC4214355	0.815	327.4 Da LogP 0.17 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C`

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.