FAIRMol

OSA_Lib_185

ID 639

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CN1CC[NH+]([C@]23C[C@@H](NC(=O)CC[NH+]4CCCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2 | MW: 516.7740000000002

LogP: 1.8805000000000045 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 7

InChIKey: LPFZQPFLCRPGJK-AFNWZAHOSA-P

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane ×3 Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.573677-
DOCK_BASE_INTER_RANK-0.574973-
DOCK_BASE_INTER_RANK-0.469067-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.396259-
DOCK_FINAL_RANK4.822429-
DOCK_FINAL_RANK4.322564-
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:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
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:SER861-
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_MAX_CLASH_OVERLAP0.715210-
DOCK_MAX_CLASH_OVERLAP0.662762-
DOCK_MAX_CLASH_OVERLAP0.662836-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.456524-
DOCK_PRE_RANK3.461400-
DOCK_PRE_RANK3.605069-
DOCK_PRIMARY_POSE_ID4613-
DOCK_PRIMARY_POSE_ID32524-
DOCK_PRIMARY_POSE_ID48052-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)NC1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-19.439400-
DOCK_SCORE-20.007800-
DOCK_SCORE-15.535100-
DOCK_SCORE_INTER-21.799700-
DOCK_SCORE_INTER-21.849000-
DOCK_SCORE_INTER-17.824500-
DOCK_SCORE_INTER_KCAL-5.206771-
DOCK_SCORE_INTER_KCAL-5.218546-
DOCK_SCORE_INTER_KCAL-4.257311-
DOCK_SCORE_INTER_NORM-0.573677-
DOCK_SCORE_INTER_NORM-0.574973-
DOCK_SCORE_INTER_NORM-0.469067-
DOCK_SCORE_INTRA2.360380-
DOCK_SCORE_INTRA1.841130-
DOCK_SCORE_INTRA2.280840-
DOCK_SCORE_INTRA_KCAL0.563767-
DOCK_SCORE_INTRA_KCAL0.439747-
DOCK_SCORE_INTRA_KCAL0.544770-
DOCK_SCORE_INTRA_NORM0.062115-
DOCK_SCORE_INTRA_NORM0.048451-
DOCK_SCORE_INTRA_NORM0.060022-
DOCK_SCORE_KCAL-4.643023-
DOCK_SCORE_KCAL-4.778783-
DOCK_SCORE_KCAL-3.710496-
DOCK_SCORE_NORM-0.511562-
DOCK_SCORE_NORM-0.526522-
DOCK_SCORE_NORM-0.408818-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.008621-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000227-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC33H48N4O+2-
DOCK_SOURCE_FORMULAC33H48N4O+2-
DOCK_SOURCE_FORMULAC33H48N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP1.880500-
DOCK_SOURCE_LOGP1.880500-
DOCK_SOURCE_LOGP1.880500-
DOCK_SOURCE_MW516.774000-
DOCK_SOURCE_MW516.774000-
DOCK_SOURCE_MW516.774000-
DOCK_SOURCE_NAMEOSA_Lib_185-
DOCK_SOURCE_NAMEOSA_Lib_185-
DOCK_SOURCE_NAMEOSA_Lib_185-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA27.662248-
DOCK_STRAIN_DELTA34.683819-
DOCK_STRAIN_DELTA23.958254-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS516.38171499618Da
FORMULAC33H48N4O+2-
HBA2-
HBD3-
LOGP1.8805000000000045-
MOL_WEIGHT516.7740000000002g/mol
QED_SCORE0.526210217509555-
ROTATABLE_BONDS7-
TPSA41.22A^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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 4.3225639031029095 -15.5351 6 0.75 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 4.822428782793232 -20.0078 10 0.77 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 5.39625897207715 -19.4394 14 0.70 - Best pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
1087 4.3225639031029095 -0.469067 -15.5351 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 24.0 Open pose
1086 5.101010899152662 -0.371815 -12.4097 1 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 29.9 Open pose
1081 5.58153289922701 -0.390228 -16.9009 2 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 28.7 Open pose
1088 54.635239060174506 -0.327996 -12.1045 3 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
1083 54.65827673669226 -0.398049 -12.2755 3 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
1084 55.00743541524278 -0.432147 -14.5629 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 20 clashes; 4 protein contact clashes Open pose
1082 55.03045979470512 -0.479943 -17.464 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 5 protein contact clashes Open pose
1085 55.89650249869848 -0.36287 -11.9186 3 16 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash 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
1682 4.822428782793232 -0.574973 -20.0078 0 18 10 0.77 - - - - no geometry warning; 18 clashes; 1 protein contact clash; high strain Δ 34.7 Open pose
1683 6.25042891583922 -0.632302 -24.5332 1 15 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 44.4 Open pose
1681 6.668996345435847 -0.58732 -20.2461 1 16 9 0.69 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 36.9 Open pose
1679 55.231811450195046 -0.491455 -18.9609 1 16 12 0.92 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
1680 55.946621095636715 -0.494738 -15.8783 1 17 11 0.85 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1677 56.948725080742264 -0.609203 -20.8517 3 16 10 0.77 - - - - no geometry warning; 19 clashes; 12 protein contact clashes Open pose
1678 56.04238587597847 -0.732998 -25.1507 4 17 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1676 57.83556884909578 -0.588264 -25.1347 2 17 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
T03 — T03 8 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
1295 5.39625897207715 -0.573677 -19.4394 1 19 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 27.7 Open pose
1293 7.0457761337255125 -0.617927 -20.7888 0 22 18 0.90 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 41.9 Open pose
1290 8.325171038175231 -0.602483 -21.9589 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 53.6 Open pose
1292 55.72704045128034 -0.582274 -22.0607 0 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1289 57.50156813780052 -0.664958 -26.7266 1 17 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1296 57.85165481072552 -0.569824 -17.2283 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1291 58.29120286658544 -0.589616 -19.5994 1 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1294 60.273316324365645 -0.58113 -21.5496 1 12 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 23 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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