FAIRMol

OSA_Lib_225

ID 2671

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (56)
2D structure

SMILES: CN1CCN([C@]23CC[N@@H+](CCCN4CC[NH+](C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C33H51N5+2 | MW: 517.8060000000002

LogP: 1.2116000000000062 | TPSA: 18.6

HBA/HBD: 3/2 | RotB: 7

InChIKey: UHWGNJCOPKVATP-YRCZKMHPSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 P-gp efflux flag ×3

Functional group

Tertiary amine ×3

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.507151-
DOCK_BASE_INTER_RANK-0.377669-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.864534-
DOCK_FINAL_RANK5.308949-
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:GLU4671-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
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:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612786-
DOCK_MAX_CLASH_OVERLAP0.613863-
DOCK_POSE_COUNT48-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.057109-
DOCK_PRE_RANK4.517564-
DOCK_PRIMARY_POSE_ID32794-
DOCK_PRIMARY_POSE_ID48123-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN245;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCNCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCNCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.445200-
DOCK_SCORE-14.520300-
DOCK_SCORE_INTER-19.271800-
DOCK_SCORE_INTER-14.351400-
DOCK_SCORE_INTER_KCAL-4.602992-
DOCK_SCORE_INTER_KCAL-3.427774-
DOCK_SCORE_INTER_NORM-0.507151-
DOCK_SCORE_INTER_NORM-0.377669-
DOCK_SCORE_INTRA-1.173450-
DOCK_SCORE_INTRA-0.168893-
DOCK_SCORE_INTRA_KCAL-0.280274-
DOCK_SCORE_INTRA_KCAL-0.040339-
DOCK_SCORE_INTRA_NORM-0.030880-
DOCK_SCORE_INTRA_NORM-0.004445-
DOCK_SCORE_KCAL-4.883254-
DOCK_SCORE_KCAL-3.468116-
DOCK_SCORE_NORM-0.538032-
DOCK_SCORE_NORM-0.382114-
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_FORMULAC33H51N5+2-
DOCK_SOURCE_FORMULAC33H51N5+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP1.211600-
DOCK_SOURCE_LOGP1.211600-
DOCK_SOURCE_MW517.806000-
DOCK_SOURCE_MW517.806000-
DOCK_SOURCE_NAMEOSA_Lib_225-
DOCK_SOURCE_NAMEOSA_Lib_225-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA18.600000-
DOCK_SOURCE_TPSA18.600000-
DOCK_STRAIN_DELTA25.457077-
DOCK_STRAIN_DELTA25.189758-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS517.41334947218Da
FORMULAC33H51N5+2-
HBA3-
HBD2-
LOGP1.2116000000000062-
MOL_WEIGHT517.8060000000002g/mol
QED_SCORE0.5759405642904489-
ROTATABLE_BONDS7-
TPSA18.6A^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
T15 T15 dockmulti_91311c650f2e_T15 48
native pose available
 4.864533847216748 -20.4452 10 0.77 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 5.308949388025008 -14.5203 6 0.75 - Best pose
T15 — T15 48 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
1952 4.864533847216748 -0.507151 -20.4452 1 15 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 25.5 Open pose
1967 5.195148766945775 -0.600129 -19.4091 2 16 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 27.2 Open pose
1948 5.394488249316895 -0.574371 -18.8464 2 16 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 33.9 Open pose
1942 5.9816408287744185 -0.596732 -22.3023 2 17 10 0.77 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 40.0 Open pose
1939 5.998136277353408 -0.512651 -17.4114 2 15 11 0.85 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 29.4 Open pose
1940 6.014763080401894 -0.520493 -17.3013 2 16 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 42.6 Open pose
1958 6.036915034474794 -0.602241 -23.3683 3 14 7 0.54 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 43.6 Open pose
1969 6.037146764202878 -0.55314 -15.1241 2 16 12 0.92 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 28.8 Open pose
1970 6.090839050581483 -0.533924 -19.2385 2 15 12 0.92 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 36.3 Open pose
1950 6.187161256744555 -0.508601 -16.8605 2 14 9 0.69 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 31.5 Open pose
1975 6.288526091581081 -0.667904 -24.2858 2 14 9 0.69 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 36.3 Open pose
1935 6.636149757006137 -0.476275 -16.6401 1 16 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 43.5 Open pose
1945 6.779352798693081 -0.475951 -16.3245 1 16 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 42.9 Open pose
1936 6.782554195814282 -0.541319 -18.7699 2 14 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 42.4 Open pose
1961 6.825931224568243 -0.494521 -15.3978 0 17 11 0.85 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 39.7 Open pose
1959 6.972107198203704 -0.596534 -21.2031 2 14 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 46.2 Open pose
1974 7.066321104301437 -0.510469 -15.3245 1 17 11 0.85 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 43.5 Open pose
1972 7.084647564679733 -0.442842 -12.583 1 15 8 0.62 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 45.4 Open pose
1947 55.03790275232148 -0.443143 -14.0914 2 11 8 0.62 - - - - no geometry warning; 17 clashes; 6 protein contact clashes Open pose
1934 55.0467541598285 -0.521745 -19.8752 3 14 7 0.54 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1949 55.16024307105697 -0.634264 -20.6722 3 16 10 0.77 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1955 55.32358283400629 -0.528777 -14.3505 4 16 9 0.69 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1937 55.34068056874526 -0.529661 -19.7903 2 16 12 0.92 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
1964 55.36707355755478 -0.652507 -24.931 2 17 11 0.85 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1953 55.45819065234018 -0.502316 -17.9964 1 16 12 0.92 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1938 55.471877324990295 -0.508011 -17.1255 2 13 9 0.69 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1951 55.48769339413759 -0.557629 -19.26 1 17 12 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1932 55.57114445079184 -0.640202 -19.177 2 17 11 0.85 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1968 55.90198295853265 -0.581544 -18.0259 2 16 12 0.92 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1966 55.931469983352486 -0.568365 -18.2914 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
1962 55.97420123535924 -0.597232 -18.6878 2 15 10 0.77 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1944 56.34456784980739 -0.60788 -18.0099 4 16 10 0.77 - - - - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
1973 56.44972140061053 -0.484303 -14.9622 1 15 10 0.77 - - - - no geometry warning; 16 clashes; 12 protein contact clashes Open pose
1956 56.392993003864 -0.56316 -20.3676 2 17 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1943 56.418723265068465 -0.485202 -13.5483 2 14 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1933 56.468777761422665 -0.527972 -19.6385 1 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1979 56.539426551433905 -0.50633 -16.3089 2 12 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1977 56.54992804679527 -0.494448 -13.1014 1 15 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1963 56.590914180350595 -0.491656 -15.8886 3 16 12 0.92 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1978 56.77433319248206 -0.499121 -17.1497 1 13 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1954 57.43986282141527 -0.496075 -17.6648 1 17 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1957 57.523986918336846 -0.557279 -19.5547 1 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1976 57.93108809848886 -0.561342 -15.757 3 17 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1941 57.96453150393762 -0.536041 -17.514 2 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1960 58.34897130801334 -0.447811 -16.8094 1 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1965 58.640655882401106 -0.614916 -19.8568 2 17 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1971 59.55796393527916 -0.518969 -18.3209 2 14 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1946 60.73949420703641 -0.486129 -14.8194 2 12 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open 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
1158 5.308949388025008 -0.377669 -14.5203 2 8 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 25.2 Open pose
1155 5.74495748305865 -0.472023 -17.2354 2 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 33.4 Open pose
1154 5.819957425475653 -0.427283 -13.619 2 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 44.0 Open pose
1157 54.641110788814345 -0.380553 -13.9104 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
1159 55.025853144324365 -0.366876 -15.4692 3 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
1156 55.740037191040024 -0.423968 -16.9636 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1153 55.84750471576227 -0.313313 -10.2848 2 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1160 56.797379294739684 -0.403141 -13.6092 2 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 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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