FAIRMol

OHD_Leishmania_406

ID 580

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1

Formula: C22H23N7O2 | MW: 417.4730000000001

LogP: 3.5825000000000022 | TPSA: 125.3

HBA/HBD: 9/2 | RotB: 6

InChIKey: OWHDETKHTAYSHV-ZDUSSCGKSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine ×2 Hydroquinone H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.875750-
DOCK_BASE_INTER_RANK-0.642032-
DOCK_BASE_INTER_RANK-0.752515-
DOCK_BASE_INTER_RANK-0.634206-
DOCK_BASE_INTER_RANK-0.835563-
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_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK4.640015-
DOCK_FINAL_RANK8.544906-
DOCK_FINAL_RANK5.861878-
DOCK_FINAL_RANK5.421014-
DOCK_FINAL_RANK6.576255-
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:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.683409-
DOCK_MAX_CLASH_OVERLAP0.683319-
DOCK_MAX_CLASH_OVERLAP0.683374-
DOCK_MAX_CLASH_OVERLAP0.683384-
DOCK_MAX_CLASH_OVERLAP0.683429-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.989300-
DOCK_PRE_RANK7.275177-
DOCK_PRE_RANK4.307400-
DOCK_PRE_RANK4.440920-
DOCK_PRE_RANK5.825900-
DOCK_PRIMARY_POSE_ID3486-
DOCK_PRIMARY_POSE_ID8738-
DOCK_PRIMARY_POSE_ID15321-
DOCK_PRIMARY_POSE_ID17848-
DOCK_PRIMARY_POSE_ID20687-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:TRP49;A:TYR57;A:VAL32-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO50;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2ccc(CNc3ncc4cncnc4n3)cc2)cc1-
DOCK_SCORE-26.009900-
DOCK_SCORE-16.636500-
DOCK_SCORE-18.971900-
DOCK_SCORE-17.198500-
DOCK_SCORE-24.666500-
DOCK_SCORE_INTER-27.148300-
DOCK_SCORE_INTER-19.903000-
DOCK_SCORE_INTER-23.328000-
DOCK_SCORE_INTER-19.660400-
DOCK_SCORE_INTER-25.902400-
DOCK_SCORE_INTER_KCAL-6.484263-
DOCK_SCORE_INTER_KCAL-4.753752-
DOCK_SCORE_INTER_KCAL-5.571799-
DOCK_SCORE_INTER_KCAL-4.695808-
DOCK_SCORE_INTER_KCAL-6.186685-
DOCK_SCORE_INTER_NORM-0.875750-
DOCK_SCORE_INTER_NORM-0.642032-
DOCK_SCORE_INTER_NORM-0.752515-
DOCK_SCORE_INTER_NORM-0.634206-
DOCK_SCORE_INTER_NORM-0.835563-
DOCK_SCORE_INTRA1.138330-
DOCK_SCORE_INTRA2.636490-
DOCK_SCORE_INTRA4.356060-
DOCK_SCORE_INTRA2.453190-
DOCK_SCORE_INTRA1.235980-
DOCK_SCORE_INTRA_KCAL0.271886-
DOCK_SCORE_INTRA_KCAL0.629715-
DOCK_SCORE_INTRA_KCAL1.040428-
DOCK_SCORE_INTRA_KCAL0.585935-
DOCK_SCORE_INTRA_KCAL0.295209-
DOCK_SCORE_INTRA_NORM0.036720-
DOCK_SCORE_INTRA_NORM0.085048-
DOCK_SCORE_INTRA_NORM0.140518-
DOCK_SCORE_INTRA_NORM0.079135-
DOCK_SCORE_INTRA_NORM0.039870-
DOCK_SCORE_KCAL-6.212361-
DOCK_SCORE_KCAL-3.973561-
DOCK_SCORE_KCAL-4.531362-
DOCK_SCORE_KCAL-4.107793-
DOCK_SCORE_KCAL-5.891495-
DOCK_SCORE_NORM-0.839030-
DOCK_SCORE_NORM-0.536660-
DOCK_SCORE_NORM-0.611997-
DOCK_SCORE_NORM-0.554790-
DOCK_SCORE_NORM-0.795692-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.630035-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.008700-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.020324-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000281-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_FORMULAC22H23N7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_LOGP3.582500-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_MW417.473000-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_NAMEOHD_Leishmania_406-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_SOURCE_TPSA125.300000-
DOCK_STRAIN_DELTA22.845248-
DOCK_STRAIN_DELTA33.162146-
DOCK_STRAIN_DELTA37.907959-
DOCK_STRAIN_DELTA28.334911-
DOCK_STRAIN_DELTA24.505909-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
EXACT_MASS417.19132297600004Da
FORMULAC22H23N7O2-
HBA9-
HBD2-
LOGP3.5825000000000022-
MOL_WEIGHT417.4730000000001g/mol
QED_SCORE0.48389203410019044-
ROTATABLE_BONDS6-
TPSA125.3A^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
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 4.640015051496709 -26.0099 17 0.85 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 2
native pose available
 5.421014203168415 -17.1985 14 0.82 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 5.861877844074391 -18.9719 15 0.71 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 6.576254837908535 -24.6665 13 0.72 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 8.544906228876805 -16.6365 14 0.67 - Best pose
T03 — T03 4 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
168 4.640015051496709 -0.87575 -26.0099 9 19 17 0.85 0.57 0.80 0.80 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 22.8 Open pose
167 6.480547501598119 -0.924059 -24.6033 8 17 15 0.75 0.86 1.00 1.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 28.7 Open pose
166 6.702816459105411 -0.903493 -24.2154 8 20 16 0.80 0.57 0.80 0.80 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 32.4 Open pose
169 58.426146807558254 -0.959238 -26.9446 8 17 15 0.75 0.86 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T10 — T10 2 poses · report dockmulti_91311c650f2e_T10
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
42 5.421014203168415 -0.634206 -17.1985 6 14 14 0.82 0.31 0.45 0.45 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 28.3 Open pose
43 6.8353666666621695 -0.777598 -21.2318 9 16 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.5 Open pose
T09 — T09 4 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
124 5.861877844074391 -0.752515 -18.9719 6 18 15 0.71 0.57 0.67 0.67 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 37.9 Open pose
123 8.60021444216771 -0.776448 -21.7328 4 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 40.0 Open pose
125 8.607648049371479 -0.857776 -23.5439 4 17 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 29.9 Open pose
122 57.858471822277615 -0.906264 -23.329 4 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T11 — T11 4 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
171 6.576254837908535 -0.835563 -24.6665 4 15 13 0.72 0.40 0.60 0.50 - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 24.5 Open pose
170 7.973977974794769 -0.734119 -20.5666 8 14 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 40.2 Open pose
172 8.189952110596217 -0.812814 -23.0984 4 16 14 0.78 0.40 0.60 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.0 Open pose
169 8.927971012526859 -0.664804 -16.7719 2 18 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 31.6 Open pose
T06 — T06 2 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
159 8.544906228876805 -0.642032 -16.6365 4 17 14 0.67 0.40 0.25 0.25 - no geometry warning; 15 clashes; 16 protein contact clashes; high strain Δ 33.2 Open pose
160 12.54742443495255 -0.483139 -6.5834 7 19 16 0.76 0.40 0.25 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 32.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.