FAIRMol

Z56900576

ID 1859

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (52)
2D structure

SMILES: C=CC/N=c1\scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H15N3O4S | MW: 357.3910000000002

LogP: 2.8953000000000024 | TPSA: 103.48

HBA/HBD: 7/3 | RotB: 5

InChIKey: YEIYHBVAYULOAK-WYGGCRADSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Alkene Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Alkene Vinyl

Ring system

Benzene Furan Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.820688-
DOCK_BASE_INTER_RANK-0.693937-
DOCK_BASE_INTER_RANK-1.065370-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.926267-
DOCK_FINAL_RANK3.444116-
DOCK_FINAL_RANK4.918856-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.647979-
DOCK_MAX_CLASH_OVERLAP0.598230-
DOCK_MAX_CLASH_OVERLAP0.607663-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.787920-
DOCK_PRE_RANK2.552684-
DOCK_PRE_RANK3.888584-
DOCK_PRIMARY_POSE_ID17037-
DOCK_PRIMARY_POSE_ID38160-
DOCK_PRIMARY_POSE_ID46093-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:THR335;C:THR51-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-20.451200-
DOCK_SCORE-17.516500-
DOCK_SCORE-24.414500-
DOCK_SCORE_INTER-20.517200-
DOCK_SCORE_INTER-17.348400-
DOCK_SCORE_INTER-26.634100-
DOCK_SCORE_INTER_KCAL-4.900451-
DOCK_SCORE_INTER_KCAL-4.143596-
DOCK_SCORE_INTER_KCAL-6.361448-
DOCK_SCORE_INTER_NORM-0.820688-
DOCK_SCORE_INTER_NORM-0.693937-
DOCK_SCORE_INTER_NORM-1.065370-
DOCK_SCORE_INTRA0.066008-
DOCK_SCORE_INTRA-0.168036-
DOCK_SCORE_INTRA1.131340-
DOCK_SCORE_INTRA_KCAL0.015766-
DOCK_SCORE_INTRA_KCAL-0.040135-
DOCK_SCORE_INTRA_KCAL0.270216-
DOCK_SCORE_INTRA_NORM0.002640-
DOCK_SCORE_INTRA_NORM-0.006721-
DOCK_SCORE_INTRA_NORM0.045254-
DOCK_SCORE_KCAL-4.884687-
DOCK_SCORE_KCAL-4.183746-
DOCK_SCORE_KCAL-5.831306-
DOCK_SCORE_NORM-0.818048-
DOCK_SCORE_NORM-0.700659-
DOCK_SCORE_NORM-0.976578-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.088350-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.043534-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_FORMULAC17H15N3O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_LOGP2.895300-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_MW357.391000-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_NAMEZ56900576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA103.480000-
DOCK_SOURCE_TPSA103.480000-
DOCK_SOURCE_TPSA103.480000-
DOCK_STRAIN_DELTA30.972449-
DOCK_STRAIN_DELTA26.857201-
DOCK_STRAIN_DELTA29.171197-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT19-
EXACT_MASS357.07832695999997Da
FORMULAC17H15N3O4S-
HBA7-
HBD3-
LOGP2.8953000000000024-
MOL_WEIGHT357.3910000000002g/mol
QED_SCORE0.37095556839224-
ROTATABLE_BONDS5-
TPSA103.48A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 3.4441164296107596 -17.5165 9 0.75 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 20
native pose available
 3.9262667382896206 -20.4512 11 0.52 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 16
native pose available
 4.9188560017299405 -24.4145 6 0.22 - Best pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
3519 3.4441164296107596 -0.693937 -17.5165 5 18 9 0.75 - - - - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 26.9 Open pose
3512 4.78426744245238 -0.747492 -23.084 6 14 9 0.75 - - - - no geometry warning; 5 clashes; 10 protein contact clashes; high strain Δ 32.9 Open pose
3522 5.878095823066381 -0.688137 -18.0023 7 12 8 0.67 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 37.6 Open pose
3515 6.496375474255835 -0.601544 -14.7442 4 11 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.6 Open pose
3520 6.547895253567685 -0.566101 -15.3588 3 12 7 0.58 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
3518 6.622296064109004 -0.666916 -23.1182 3 12 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 27.4 Open pose
3524 6.915973954011507 -0.834518 -19.9979 9 13 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 42.2 Open pose
3513 7.325260091349838 -0.675684 -17.3242 5 14 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.0 Open pose
3509 7.331814077352526 -0.819764 -18.4162 5 12 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 52.4 Open pose
3510 7.376447281058178 -0.886552 -18.8287 7 12 6 0.50 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 41.6 Open pose
3521 8.4380831492908 -0.728052 -15.5689 6 12 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 43.7 Open pose
3516 8.659222468015756 -0.750179 -19.397 7 14 7 0.58 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 42.5 Open pose
3517 56.08461061793103 -0.679249 -17.2679 5 10 6 0.50 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
3511 56.09214197405824 -0.880497 -22.7809 6 14 8 0.67 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
3514 57.68878590578397 -0.775312 -16.7939 5 13 7 0.58 - - - - yes excluded; geometry warning; 3 clashes; 3 protein clashes Open pose
3523 57.70324651329138 -0.704694 -20.5158 9 11 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T09 — T09 20 poses · report dockmulti_91311c650f2e_T09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1840 3.9262667382896206 -0.820688 -20.4512 5 16 11 0.52 0.00 0.00 0.00 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 31.0 Open pose
1837 3.8458311526664266 -0.685156 -18.607 1 10 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.1 Open pose
1839 5.837911007095428 -0.83337 -20.7949 5 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 39.6 Open pose
1843 5.946625854968377 -1.05921 -22.3772 5 17 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 52.0 Open pose
1838 6.31105527686021 -1.00983 -24.594 6 18 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1830 6.689129025732047 -1.0133 -21.24 7 18 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
1846 6.947644986812673 -1.0147 -20.7795 7 17 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 33.5 Open pose
1833 7.5022248016944815 -0.685973 -25.1 3 9 6 0.29 0.14 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 27.8 Open pose
1835 7.600696019697572 -0.980564 -22.7125 3 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 35.3 Open pose
1834 7.619797820311717 -1.00881 -22.8394 9 18 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
1832 8.423584747014706 -0.732992 -18.7881 4 10 8 0.38 0.29 0.33 0.33 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 21.2 Open pose
1849 8.833222355353621 -0.634593 -16.2378 6 11 8 0.38 0.43 0.33 0.33 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.7 Open pose
1848 9.234360525893557 -0.691865 -18.4081 5 10 7 0.33 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.6 Open pose
1842 9.937690164284364 -0.980373 -21.8206 5 19 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 47.5 Open pose
1844 10.54842179785127 -0.659987 -10.4172 6 16 13 0.62 0.29 0.33 0.33 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 57.3 Open pose
1836 57.2514643662643 -0.697337 -17.5313 5 11 7 0.33 0.29 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1847 59.801258325350716 -0.930861 -22.6187 9 18 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
1831 60.78703229215182 -0.862736 -20.946 7 16 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 5 protein clashes Open pose
1841 62.159908197865434 -0.665799 -17.7446 4 8 7 0.33 0.43 0.33 0.33 - yes excluded; geometry warning; 6 clashes; 6 protein clashes Open pose
1845 63.06517804261713 -0.751263 -25.0523 10 10 5 0.24 0.29 0.33 0.33 - yes excluded; geometry warning; 6 clashes; 6 protein clashes Open pose
T19 — T19 16 poses · report dockmulti_91311c650f2e_T19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1360 4.9188560017299405 -1.06537 -24.4145 10 16 6 0.22 0.08 0.20 0.25 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 29.2 Open pose
1362 5.436604014292874 -1.31227 -24.8286 9 19 8 0.30 0.00 0.00 0.00 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 41.9 Open pose
1364 5.450175298337774 -0.954831 -24.9533 6 18 6 0.22 0.08 0.20 0.25 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 39.9 Open pose
1366 5.630282839174685 -1.30302 -29.1613 9 18 7 0.26 0.00 0.00 0.00 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 37.0 Open pose
1367 5.353590207162286 -0.973719 -28.4463 5 19 8 0.30 0.17 0.40 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 26.7 Open pose
1358 5.827459612606927 -1.21376 -29.8704 6 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.0 Open pose
1369 6.5711005342501 -0.775108 -18.3543 7 8 7 0.26 0.00 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 41.7 Open pose
1363 7.473457202395506 -1.14093 -37.4185 6 19 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 25.1 Open pose
1357 8.055869582373925 -0.925916 -28.248 9 12 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 23.7 Open pose
1354 8.608874996196572 -1.23097 -27.8791 6 20 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 30.2 Open pose
1361 8.770362864938273 -0.832366 -21.572 5 12 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.8 Open pose
1355 9.572354710443305 -1.2571 -29.4881 6 18 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 35.1 Open pose
1368 56.745197678778474 -1.23289 -30.3273 13 16 7 0.26 0.17 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1365 57.05376627305688 -0.829182 -23.2869 9 9 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1359 58.844830648756044 -1.19307 -23.6849 7 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1356 61.596701958507275 -0.92451 -20.7305 15 15 7 0.26 0.00 0.40 0.50 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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