FAIRMol

OHD_TB2022_43

ID 1109

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: COc1ccc(NCc2ccc3[nH+]c(N)nc(N)c3c2)cc1

Formula: C16H18N5O+ | MW: 296.354

LogP: 1.833999999999999 | TPSA: 100.33

HBA/HBD: 5/3 | RotB: 4

InChIKey: FKUWFDVRXVMOKI-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×3

Functional group

Primary amine ×2 Secondary amine Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.189140-
DOCK_BASE_INTER_RANK-1.672540-
DOCK_BASE_INTER_RANK-1.636660-
DOCK_BASE_INTER_RANK-1.237420-
DOCK_BASE_INTER_RANK-1.039980-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.555904-
DOCK_FINAL_RANK1.797298-
DOCK_FINAL_RANK2.535987-
DOCK_FINAL_RANK2.400402-
DOCK_FINAL_RANK3.239515-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER761-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.650139-
DOCK_MAX_CLASH_OVERLAP0.653774-
DOCK_MAX_CLASH_OVERLAP0.650183-
DOCK_MAX_CLASH_OVERLAP0.650003-
DOCK_MAX_CLASH_OVERLAP0.653858-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.751019-
DOCK_PRE_RANK1.624652-
DOCK_PRE_RANK2.212541-
DOCK_PRE_RANK2.400402-
DOCK_PRE_RANK2.654931-
DOCK_PRIMARY_POSE_ID8835-
DOCK_PRIMARY_POSE_ID10668-
DOCK_PRIMARY_POSE_ID13107-
DOCK_PRIMARY_POSE_ID15411-
DOCK_PRIMARY_POSE_ID34825-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:MET70;A:PHE83;A:SER76;A:TRP81;A:VAL88-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCORE-27.166700-
DOCK_SCORE-37.154100-
DOCK_SCORE-35.606000-
DOCK_SCORE-26.582300-
DOCK_SCORE-23.238600-
DOCK_SCORE_INTER-26.161000-
DOCK_SCORE_INTER-36.795900-
DOCK_SCORE_INTER-36.006600-
DOCK_SCORE_INTER-27.223200-
DOCK_SCORE_INTER-22.879600-
DOCK_SCORE_INTER_KCAL-6.248450-
DOCK_SCORE_INTER_KCAL-8.788554-
DOCK_SCORE_INTER_KCAL-8.600032-
DOCK_SCORE_INTER_KCAL-6.502152-
DOCK_SCORE_INTER_KCAL-5.464701-
DOCK_SCORE_INTER_NORM-1.189140-
DOCK_SCORE_INTER_NORM-1.672540-
DOCK_SCORE_INTER_NORM-1.636660-
DOCK_SCORE_INTER_NORM-1.237420-
DOCK_SCORE_INTER_NORM-1.039980-
DOCK_SCORE_INTRA-1.005660-
DOCK_SCORE_INTRA-0.358206-
DOCK_SCORE_INTRA0.400618-
DOCK_SCORE_INTRA0.640936-
DOCK_SCORE_INTRA-0.358984-
DOCK_SCORE_INTRA_KCAL-0.240198-
DOCK_SCORE_INTRA_KCAL-0.085556-
DOCK_SCORE_INTRA_KCAL0.095686-
DOCK_SCORE_INTRA_KCAL0.153085-
DOCK_SCORE_INTRA_KCAL-0.085742-
DOCK_SCORE_INTRA_NORM-0.045712-
DOCK_SCORE_INTRA_NORM-0.016282-
DOCK_SCORE_INTRA_NORM0.018210-
DOCK_SCORE_INTRA_NORM0.029133-
DOCK_SCORE_INTRA_NORM-0.016317-
DOCK_SCORE_KCAL-6.488658-
DOCK_SCORE_KCAL-8.874108-
DOCK_SCORE_KCAL-8.504351-
DOCK_SCORE_KCAL-6.349076-
DOCK_SCORE_KCAL-5.550447-
DOCK_SCORE_NORM-1.234850-
DOCK_SCORE_NORM-1.688820-
DOCK_SCORE_NORM-1.618450-
DOCK_SCORE_NORM-1.208290-
DOCK_SCORE_NORM-1.056300-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_NAMEOHD_TB2022_43-
DOCK_SOURCE_NAMEOHD_TB2022_43-
DOCK_SOURCE_NAMEOHD_TB2022_43-
DOCK_SOURCE_NAMEOHD_TB2022_43-
DOCK_SOURCE_NAMEOHD_TB2022_43-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_STRAIN_DELTA25.414746-
DOCK_STRAIN_DELTA14.877442-
DOCK_STRAIN_DELTA17.390763-
DOCK_STRAIN_DELTA11.385704-
DOCK_STRAIN_DELTA21.743064-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT16-
EXACT_MASS296.15058661609Da
FORMULAC16H18N5O+-
HBA5-
HBD3-
LOGP1.833999999999999-
MOL_WEIGHT296.354g/mol
QED_SCORE0.6817217321177451-
ROTATABLE_BONDS4-
TPSA100.33A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 1.7972984638498872 -37.1541 16 0.84 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 2.4004023492030724 -26.5823 17 0.81 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 3
native pose available
 2.535986888857927 -35.606 15 0.79 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 3.2395149883614733 -23.2386 7 0.58 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 3
native pose available
 3.5559040375004214 -27.1667 19 0.90 - Best pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_T07
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
230 1.7972984638498872 -1.67254 -37.1541 6 19 16 0.84 0.67 0.60 0.60 - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.9 Open pose
228 2.766972898471771 -1.65565 -37.1036 8 15 15 0.79 0.67 0.60 0.60 - no geometry warning; 11 clashes; 6 protein contact clashes Open pose
229 2.853947949080875 -1.5954 -35.5409 6 18 15 0.79 0.67 0.60 0.60 - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 14.4 Open pose
T09 — T09 3 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
214 2.4004023492030724 -1.23742 -26.5823 11 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 11 clashes; 4 protein contact clashes Open pose
216 2.634788302715577 -1.20522 -25.9334 6 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 13.3 Open pose
215 2.880668670991616 -1.19731 -25.8291 9 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 17.9 Open pose
T08 — T08 3 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
254 2.535986888857927 -1.63666 -35.606 8 15 15 0.79 0.67 0.60 0.60 - no geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 17.4 Open pose
256 2.755501728414221 -1.60761 -36.108 8 17 16 0.84 0.67 0.60 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 21.7 Open pose
255 3.5097639402484626 -1.50656 -33.4296 7 18 15 0.79 0.67 0.60 0.60 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 20.8 Open pose
T16 — T16 1 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
184 3.2395149883614733 -1.03998 -23.2386 7 12 7 0.58 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 21.7 Open pose
T06 — T06 3 poses · report dockmulti_91311c650f2e_T06
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
256 3.5559040375004214 -1.18914 -27.1667 4 19 19 0.90 0.80 0.75 0.75 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 25.4 Open pose
257 3.626163778508446 -1.16212 -24.8998 4 18 18 0.86 0.60 0.75 0.75 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 26.9 Open pose
258 4.478692184007521 -1.32294 -29.7007 5 18 18 0.86 0.80 0.75 0.75 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 24.6 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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