FAIRMol

OSA_Lib_315

ID 2621

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: C[N@H+](Cc1ccc(C[NH+]2CCCC2)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C33H43N3+2 | MW: 481.7280000000003

LogP: 3.199600000000002 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 7

InChIKey: DENQWPBILSVAAP-NTCBOEBKSA-P

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.611368-
DOCK_BASE_INTER_RANK-0.477150-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.323121-
DOCK_FINAL_RANK3.970621-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616102-
DOCK_MAX_CLASH_OVERLAP0.614592-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.720258-
DOCK_PRE_RANK3.224225-
DOCK_PRIMARY_POSE_ID33346-
DOCK_PRIMARY_POSE_ID48263-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccc(C[NH+]5CCCC5)cc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccc(C[NH+]5CCCC5)cc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.457700-
DOCK_SCORE-18.355800-
DOCK_SCORE_INTER-22.009300-
DOCK_SCORE_INTER-17.177400-
DOCK_SCORE_INTER_KCAL-5.256833-
DOCK_SCORE_INTER_KCAL-4.102753-
DOCK_SCORE_INTER_NORM-0.611368-
DOCK_SCORE_INTER_NORM-0.477150-
DOCK_SCORE_INTRA1.551580-
DOCK_SCORE_INTRA-1.178420-
DOCK_SCORE_INTRA_KCAL0.370589-
DOCK_SCORE_INTRA_KCAL-0.281461-
DOCK_SCORE_INTRA_NORM0.043100-
DOCK_SCORE_INTRA_NORM-0.032734-
DOCK_SCORE_KCAL-4.886240-
DOCK_SCORE_KCAL-4.384209-
DOCK_SCORE_NORM-0.568269-
DOCK_SCORE_NORM-0.509884-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC33H43N3+2-
DOCK_SOURCE_FORMULAC33H43N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.199600-
DOCK_SOURCE_LOGP3.199600-
DOCK_SOURCE_MW481.728000-
DOCK_SOURCE_MW481.728000-
DOCK_SOURCE_NAMEOSA_Lib_315-
DOCK_SOURCE_NAMEOSA_Lib_315-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA22.047717-
DOCK_STRAIN_DELTA24.439938-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS481.34460121618Da
FORMULAC33H43N3+2-
HBA1-
HBD3-
LOGP3.199600000000002-
MOL_WEIGHT481.7280000000003g/mol
QED_SCORE0.4736809394617584-
ROTATABLE_BONDS7-
TPSA20.91A^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
 3.9706212855646497 -18.3558 7 0.88 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 20
native pose available
 4.323120916017928 -20.4577 11 0.85 - 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
1298 3.9706212855646497 -0.47715 -18.3558 3 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 24.4 Open pose
1300 4.139391440550881 -0.485244 -17.1947 2 14 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 18.8 Open pose
1295 4.671497644400801 -0.43505 -15.2545 2 14 7 0.88 0.50 1.00 1.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 20.7 Open pose
1299 54.201179319953134 -0.438465 -14.16 1 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes Open pose
1296 54.619052957460866 -0.47148 -16.0417 2 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
1297 54.666515187949294 -0.34753 -10.9849 1 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1294 55.341859782686875 -0.409741 -13.7502 2 14 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1293 54.87347198556362 -0.418253 -14.6974 1 15 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
T15 — T15 20 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
2504 4.323120916017928 -0.611368 -20.4577 2 16 11 0.85 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.0 Open pose
2502 4.530151770815094 -0.555098 -18.5783 0 15 11 0.85 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 21.5 Open pose
2500 4.7474341880402315 -0.592134 -18.9799 0 18 10 0.77 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 21.6 Open pose
2510 5.190263470884527 -0.499926 -17.8445 1 15 12 0.92 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 19.4 Open pose
2499 5.582261359228118 -0.674408 -23.491 2 15 7 0.54 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 23.8 Open pose
2515 6.134463036722973 -0.568359 -20.6914 3 15 11 0.85 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 23.5 Open pose
2496 6.198904964871156 -0.62574 -15.6834 4 18 11 0.85 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 31.3 Open pose
2511 6.255897943119717 -0.553325 -16.2201 1 13 7 0.54 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 20.1 Open pose
2514 6.533875845583729 -0.54778 -18.1078 1 17 12 0.92 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 30.9 Open pose
2513 7.3251985691579895 -0.695364 -23.5885 1 17 12 0.92 - - - - no geometry warning; 16 clashes; 14 protein contact clashes; high strain Δ 21.1 Open pose
2505 54.90845536694151 -0.564468 -19.0161 2 18 12 0.92 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
2506 55.093548479932096 -0.699822 -23.7311 2 19 11 0.85 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
2501 55.16415528459481 -0.678159 -24.5278 0 18 10 0.77 - - - - no geometry warning; 12 clashes; 11 protein contact clashes Open pose
2503 55.6825051127464 -0.659791 -24.364 2 17 13 1.00 - - - - no geometry warning; 12 clashes; 13 protein contact clashes Open pose
2497 7.2199450132570355 -0.554162 -16.7075 2 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2509 8.009899001011409 -0.647631 -22.7486 3 17 13 1.00 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
2512 56.07334293612831 -0.668503 -22.373 0 20 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2507 56.099050826003264 -0.570525 -21.4234 1 16 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2498 56.1189027393762 -0.601806 -23.0404 2 13 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2508 58.66668378396277 -0.557697 -18.545 1 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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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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