FAIRMol

OSA_Lib_304

ID 74

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: C[N@H+](Cc1ccccn1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H32N3+ | MW: 398.5740000000001

LogP: 3.4159000000000015 | TPSA: 29.36

HBA/HBD: 2/2 | RotB: 5

InChIKey: GWCBSPBFETUPNN-FXQYZTCISA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyridine Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.687247-
DOCK_BASE_INTER_RANK-0.642742-
DOCK_BASE_INTER_RANK-0.739241-
DOCK_BASE_INTER_RANK-0.678707-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.541107-
DOCK_FINAL_RANK4.146867-
DOCK_FINAL_RANK4.318783-
DOCK_FINAL_RANK2.891262-
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:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.650317-
DOCK_MAX_CLASH_OVERLAP0.650081-
DOCK_MAX_CLASH_OVERLAP0.650129-
DOCK_MAX_CLASH_OVERLAP0.650159-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.488303-
DOCK_PRE_RANK3.913376-
DOCK_PRE_RANK3.457881-
DOCK_PRE_RANK2.727239-
DOCK_PRIMARY_POSE_ID1787-
DOCK_PRIMARY_POSE_ID13529-
DOCK_PRIMARY_POSE_ID33285-
DOCK_PRIMARY_POSE_ID37164-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:LEU208;A:LEU209;A:LYS114;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TYR98-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccccn4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccccn4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccccn4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccccn4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.501800-
DOCK_SCORE-20.231000-
DOCK_SCORE-21.836800-
DOCK_SCORE-21.228000-
DOCK_SCORE_INTER-20.617400-
DOCK_SCORE_INTER-19.282300-
DOCK_SCORE_INTER-22.177200-
DOCK_SCORE_INTER-20.361200-
DOCK_SCORE_INTER_KCAL-4.924384-
DOCK_SCORE_INTER_KCAL-4.605500-
DOCK_SCORE_INTER_KCAL-5.296936-
DOCK_SCORE_INTER_KCAL-4.863191-
DOCK_SCORE_INTER_NORM-0.687247-
DOCK_SCORE_INTER_NORM-0.642742-
DOCK_SCORE_INTER_NORM-0.739241-
DOCK_SCORE_INTER_NORM-0.678707-
DOCK_SCORE_INTRA0.115606-
DOCK_SCORE_INTRA-0.948728-
DOCK_SCORE_INTRA0.340464-
DOCK_SCORE_INTRA-0.866835-
DOCK_SCORE_INTRA_KCAL0.027612-
DOCK_SCORE_INTRA_KCAL-0.226600-
DOCK_SCORE_INTRA_KCAL0.081318-
DOCK_SCORE_INTRA_KCAL-0.207040-
DOCK_SCORE_INTRA_NORM0.003854-
DOCK_SCORE_INTRA_NORM-0.031624-
DOCK_SCORE_INTRA_NORM0.011349-
DOCK_SCORE_INTRA_NORM-0.028895-
DOCK_SCORE_KCAL-4.896773-
DOCK_SCORE_KCAL-4.832093-
DOCK_SCORE_KCAL-5.215632-
DOCK_SCORE_KCAL-5.070223-
DOCK_SCORE_NORM-0.683394-
DOCK_SCORE_NORM-0.674366-
DOCK_SCORE_NORM-0.727893-
DOCK_SCORE_NORM-0.707601-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_NAMEOSA_Lib_304-
DOCK_SOURCE_NAMEOSA_Lib_304-
DOCK_SOURCE_NAMEOSA_Lib_304-
DOCK_SOURCE_NAMEOSA_Lib_304-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA29.360000-
DOCK_STRAIN_DELTA12.880067-
DOCK_STRAIN_DELTA15.891519-
DOCK_STRAIN_DELTA26.348377-
DOCK_STRAIN_DELTA14.733713-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS398.25907444409Da
FORMULAC27H32N3+-
HBA2-
HBD2-
LOGP3.4159000000000015-
MOL_WEIGHT398.5740000000001g/mol
QED_SCORE0.6896919132561389-
ROTATABLE_BONDS5-
TPSA29.36A^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 12
native pose available
 2.8912616141868193 -21.228 7 0.58 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 3.541106814497068 -20.5018 16 0.76 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 4.146867383323542 -20.231 10 0.53 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 4.318783182031566 -21.8368 8 0.62 - Best pose
T16 — T16 12 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
2523 2.8912616141868193 -0.678707 -21.228 1 16 7 0.58 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.7 Open pose
2521 3.957641235179865 -0.63043 -18.8248 0 16 8 0.67 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 26.1 Open pose
2516 4.668876689509117 -0.732404 -23.2317 3 13 7 0.58 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 26.8 Open pose
2527 5.008532732706648 -0.659438 -17.4925 1 16 9 0.75 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 28.1 Open pose
2519 6.473663779578172 -0.89954 -27.8107 4 15 7 0.58 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 30.7 Open pose
2518 6.599907344975796 -0.785215 -23.1302 4 14 7 0.58 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 32.1 Open pose
2526 54.45177154363469 -0.758059 -22.8641 2 16 8 0.67 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
2522 54.59635575719375 -0.730208 -21.3981 3 13 7 0.58 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
2525 54.75501543154077 -0.544067 -17.3601 2 11 8 0.67 - - - - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
2517 55.63444881884835 -0.902055 -28.1443 4 15 7 0.58 - - - - no geometry warning; 14 clashes; 12 protein contact clashes Open pose
2520 55.3621858762145 -0.697094 -20.8658 1 17 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2524 56.70336184582236 -0.69982 -15.3237 3 12 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
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
1787 3.541106814497068 -0.687247 -20.5018 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 12.9 Open pose
1785 3.6428429308409753 -0.766802 -21.7252 0 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 21.5 Open pose
1784 3.9669495541031314 -0.759734 -23.7392 0 20 19 0.90 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.3 Open pose
1781 4.717096058495918 -0.7534 -21.7789 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 17.5 Open pose
1792 5.102125197510438 -0.690817 -18.9181 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 27.9 Open pose
1789 54.61054906552604 -0.703365 -17.2201 1 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
1791 54.853267567495166 -0.741813 -19.6878 1 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
1782 7.4938844590395375 -0.742771 -18.8053 0 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1790 56.39061612048332 -0.827149 -21.4923 1 19 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1783 57.08674454100152 -0.918668 -20.1928 1 21 19 0.90 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1786 57.40835755441452 -0.743678 -23.4507 1 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1788 57.98501067398691 -0.719014 -17.6395 2 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open 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
676 4.146867383323542 -0.642742 -20.231 1 12 10 0.53 0.17 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.9 Open pose
679 4.80578366293668 -1.0164 -29.1006 1 18 14 0.74 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 26.2 Open pose
675 5.3113548786363225 -0.637384 -19.5034 3 11 7 0.37 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 16.3 Open pose
680 55.96299572129093 -1.09423 -31.9513 1 16 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
677 56.708239477829665 -0.927271 -25.469 1 18 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
673 56.984734984948766 -0.982329 -24.5426 4 19 14 0.74 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
678 57.94532316397163 -0.951664 -22.2206 2 19 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
674 61.892979508413646 -0.971799 -22.2846 2 18 13 0.68 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
2443 4.318783182031566 -0.739241 -21.8368 1 15 8 0.62 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 26.3 Open pose
2444 4.724570018391683 -0.644587 -19.154 2 15 9 0.69 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 17.7 Open pose
2440 5.196373221464826 -0.639136 -17.9232 0 16 8 0.62 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 26.5 Open pose
2441 54.45144262776451 -0.713693 -17.3488 3 14 10 0.77 - - - - no geometry warning; 14 clashes; 7 protein contact clashes Open pose
2446 54.711307909049324 -0.732677 -21.9606 2 16 9 0.69 - - - - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
2447 54.87254633563297 -0.770982 -22.9984 2 15 8 0.62 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
2442 55.58553039289799 -0.702534 -20.391 1 15 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2445 56.17945021700643 -0.545783 -13.9951 3 16 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash 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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