Ligand profile
CHEMBL2372193
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.46
~3.5 nM
Mol. weight
3596.21 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL2372193- UniProt (similar protein)
P06881- pchembl
- 8.460 (~3.5 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3596.21 Da
LogP (Crippen)
-7.81
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
106
Aromatic rings
8 / 11
Heavy atoms
257
Fraction sp³ C
0.57
Formula
C₁₇₂H₂₅₆N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -7.81
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3596.2
- LogP ≤ 5 -7.81
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 106
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1InChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1
InChIKey
ZFUNKELREJJNGB-USSMKBLBSA-NZFUNKELREJJNGB-USSMKBLBSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL2372193 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL2372193”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)