FAIRMol

Z44866976

ID 625

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C\c1ccc(O)c(O)c1O

Formula: C20H23N3O7S | MW: 449.48500000000024

LogP: 0.9071999999999996 | TPSA: 148.75999999999996

HBA/HBD: 8/4 | RotB: 7

InChIKey: NMXNPWKITYWSKN-BKUYFWCQSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Sulfonamide Imine Ether

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.838335-
DOCK_BASE_INTER_RANK-1.055100-
DOCK_BASE_INTER_RANK-0.729055-
DOCK_BASE_INTER_RANK-0.708854-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.136049-
DOCK_FINAL_RANK3.147240-
DOCK_FINAL_RANK5.289250-
DOCK_FINAL_RANK6.003834-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616425-
DOCK_MAX_CLASH_OVERLAP0.615410-
DOCK_MAX_CLASH_OVERLAP0.616377-
DOCK_MAX_CLASH_OVERLAP0.615465-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.929799-
DOCK_PRE_RANK2.146899-
DOCK_PRE_RANK4.195697-
DOCK_PRE_RANK4.821976-
DOCK_PRIMARY_POSE_ID6514-
DOCK_PRIMARY_POSE_ID15113-
DOCK_PRIMARY_POSE_ID22866-
DOCK_PRIMARY_POSE_ID38489-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCORE-25.974400-
DOCK_SCORE-30.904300-
DOCK_SCORE-21.251100-
DOCK_SCORE-20.983900-
DOCK_SCORE_INTER-25.988400-
DOCK_SCORE_INTER-32.708100-
DOCK_SCORE_INTER-22.600700-
DOCK_SCORE_INTER-21.974500-
DOCK_SCORE_INTER_KCAL-6.207225-
DOCK_SCORE_INTER_KCAL-7.812199-
DOCK_SCORE_INTER_KCAL-5.398087-
DOCK_SCORE_INTER_KCAL-5.248521-
DOCK_SCORE_INTER_NORM-0.838335-
DOCK_SCORE_INTER_NORM-1.055100-
DOCK_SCORE_INTER_NORM-0.729055-
DOCK_SCORE_INTER_NORM-0.708854-
DOCK_SCORE_INTRA0.013979-
DOCK_SCORE_INTRA1.803740-
DOCK_SCORE_INTRA1.349620-
DOCK_SCORE_INTRA0.990531-
DOCK_SCORE_INTRA_KCAL0.003339-
DOCK_SCORE_INTRA_KCAL0.430816-
DOCK_SCORE_INTRA_KCAL0.322351-
DOCK_SCORE_INTRA_KCAL0.236584-
DOCK_SCORE_INTRA_NORM0.000451-
DOCK_SCORE_INTRA_NORM0.058185-
DOCK_SCORE_INTRA_NORM0.043536-
DOCK_SCORE_INTRA_NORM0.031953-
DOCK_SCORE_KCAL-6.203882-
DOCK_SCORE_KCAL-7.381368-
DOCK_SCORE_KCAL-5.075740-
DOCK_SCORE_KCAL-5.011921-
DOCK_SCORE_NORM-0.837884-
DOCK_SCORE_NORM-0.996914-
DOCK_SCORE_NORM-0.685519-
DOCK_SCORE_NORM-0.676901-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_STRAIN_DELTA32.104163-
DOCK_STRAIN_DELTA28.672360-
DOCK_STRAIN_DELTA30.225883-
DOCK_STRAIN_DELTA31.697631-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT16-
EXACT_MASS449.12567107599995Da
FORMULAC20H23N3O7S-
HBA8-
HBD4-
LOGP0.9071999999999996-
MOL_WEIGHT449.48500000000024g/mol
QED_SCORE0.27879614879389514-
ROTATABLE_BONDS7-
TPSA148.75999999999996A^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
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 3.14724019652826 -30.9043 11 0.58 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 10
native pose available
 5.136048579167499 -25.9744 11 0.55 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 10
native pose available
 5.289250349822516 -21.2511 14 0.78 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 6.0038341976356175 -20.9839 5 0.42 - Best pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_T08
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
2260 3.14724019652826 -1.0551 -30.9043 6 13 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 28.7 Open pose
2262 6.573297377882593 -1.00816 -28.0678 10 16 13 0.68 0.50 0.40 0.60 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 42.3 Open pose
2257 6.25577237216327 -0.822481 -27.7997 9 12 10 0.53 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 19.7 Open pose
2261 7.31427310274013 -0.799045 -22.9378 11 11 7 0.37 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
2258 7.610238480029024 -0.939095 -26.5492 11 19 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2256 8.3135838803556 -1.03687 -31.3613 9 16 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 40.7 Open pose
2259 9.30343687597112 -0.951859 -26.8278 13 13 9 0.47 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 27.9 Open pose
2255 11.533976230474154 -1.0013 -22.1458 10 21 17 0.89 0.50 0.60 0.60 - yes excluded; hard geometry fail; 2 severe clashes; 1 protein clash; high strain Δ 41.2 Open pose
T03 — T03 10 poses · report dockmulti_91311c650f2e_T03
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
3196 5.136048579167499 -0.838335 -25.9744 9 17 11 0.55 0.29 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 32.1 Open pose
3197 5.20097195670882 -0.790917 -23.0209 7 19 17 0.85 0.57 0.40 0.40 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 47.2 Open pose
3195 5.65514558211459 -0.756831 -22.2178 7 18 17 0.85 0.43 0.40 0.40 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 33.3 Open pose
3192 6.441102399968017 -0.781816 -18.9861 4 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 35.6 Open pose
3189 6.685156210348343 -0.907207 -23.191 10 19 17 0.85 0.57 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 33.7 Open pose
3193 8.306322092320112 -0.855063 -25.5864 10 17 16 0.80 0.71 0.80 0.80 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
3194 9.453107082248735 -0.843129 -21.3432 9 14 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 23.2 Open pose
3191 10.080694715660417 -0.843022 -24.0197 9 18 16 0.80 0.71 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 37.4 Open pose
3198 11.066798145749036 -0.915104 -26.3369 6 18 15 0.75 0.57 0.80 0.80 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 39.6 Open pose
3190 11.88710757828361 -1.06286 -27.943 11 15 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 21.8 Open pose
T11 — T11 10 poses · report dockmulti_91311c650f2e_T11
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
2350 5.289250349822516 -0.729055 -21.2511 5 15 14 0.78 0.40 0.40 0.50 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 30.2 Open pose
2347 5.799412740118183 -0.654159 -21.6442 2 15 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 21.6 Open pose
2351 6.36804630650511 -0.78397 -20.7853 6 19 14 0.78 0.20 0.20 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.5 Open pose
2344 7.1076617645969264 -0.804197 -21.4019 6 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 28.7 Open pose
2348 7.259781782254329 -0.861067 -23.541 5 15 14 0.78 0.60 0.60 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.3 Open pose
2346 8.314327223036223 -0.771748 -22.8533 6 18 13 0.72 0.20 0.20 0.50 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.9 Open pose
2345 8.496407969022366 -0.622338 -13.2632 2 16 13 0.72 0.20 0.20 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.5 Open pose
2343 8.572586830463608 -0.684448 -15.7137 3 18 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 44.7 Open pose
2352 8.812489062965827 -0.741111 -22.8108 5 15 14 0.78 0.60 0.80 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 38.0 Open pose
2349 10.669423560542398 -0.741851 -18.6963 5 19 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 34.4 Open pose
T16 — T16 8 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
3848 6.0038341976356175 -0.708854 -20.9839 5 12 5 0.42 - - - - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 31.7 Open pose
3847 5.973366932852875 -0.58464 -20.0479 5 14 8 0.67 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 19.5 Open pose
3845 6.25126610515658 -0.631851 -18.3829 6 13 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.9 Open pose
3846 6.874571387630934 -0.781668 -24.4719 5 16 6 0.50 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 28.6 Open pose
3849 7.557501610212481 -0.693437 -19.4445 4 19 10 0.83 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 21.9 Open pose
3843 12.32323272879669 -0.687477 -19.949 7 12 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 35.3 Open pose
3850 13.342214058473285 -0.584575 -15.4364 4 14 5 0.42 - - - - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 33.2 Open pose
3844 13.847472298375893 -0.765176 -21.43 4 13 5 0.42 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 36.6 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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